# \#chemistry

**URL:** https://discourse.julialang.org/tag/chemistry/422.md

[Latest](https://discourse.julialang.org/latest.md) · [Categories](https://discourse.julialang.org/categories.md) · [Tags](https://discourse.julialang.org/tags.md)

---

## [\[ANN\] Enumlib.jl: a package for derivative structure enumeration](https://discourse.julialang.org/t/ann-enumlib-jl-a-package-for-derivative-structure-enumeration/139475)

<div class="topic-metadata">

**Author:** [@Gus\_Hart](https://discourse.julialang.org/u/Gus_Hart)\
**Replies:** 0\
**Last updated:** [September 15, 2026, 2:29am UTC](https://discourse.julialang.org/t/ann-enumlib-jl-a-package-for-derivative-structure-enumeration/139475 "2026-09-15T02:29:31Z")

</div>

Most users of my original enumlib will go on calling it (this new code) from inside Python, obliviously—so this probably appeals only to a handful of computational materials scientists here. But it is the culmination of …

---

## [Finding sub-arrays in an array?](https://discourse.julialang.org/t/finding-sub-arrays-in-an-array/136700)

<div class="topic-metadata">

**Author:** [@sophibug](https://discourse.julialang.org/u/sophibug)\
**Replies:** 7\
**Last updated:** [April 14, 2026, 3:50pm UTC](https://discourse.julialang.org/t/finding-sub-arrays-in-an-array/136700 "2026-04-14T15:50:02Z")

</div>

I’m putting this here because this is a chemistry usage but it’s not really a chemistry-specific case. I have an array that has a bunch of states formatted like this: 1.0 1.0 0.0 1.0 0.0 1.0 6380.35 1.0 1.0…

---

## [\[ANN\] WaveMixings.jl Nonlinear spectroscopy based on the doorway-window approximation](https://discourse.julialang.org/t/ann-wavemixings-jl-nonlinear-spectroscopy-based-on-the-doorway-window-approximation/130879)

<div class="topic-metadata">

**Author:** [@apolion](https://discourse.julialang.org/u/apolion)\
**Replies:** 0\
**Last updated:** [July 20, 2025, 9:43am UTC](https://discourse.julialang.org/t/ann-wavemixings-jl-nonlinear-spectroscopy-based-on-the-doorway-window-approximation/130879 "2025-07-20T09:43:22Z")

</div>

INTRODUCTION After almost two year of work :woman\_lifting\_weights:, finally I am introducing WaveMixings.jl, a numerical implementation of the quasi-classical doorway-window approximation, specifically designed for on-th…

---

## [How to get dipole moments for a molecule in Atomic Orbital basis within the Julia ecosystem?](https://discourse.julialang.org/t/how-to-get-dipole-moments-for-a-molecule-in-atomic-orbital-basis-within-the-julia-ecosystem/130436)

<div class="topic-metadata">

**Author:** [@Uranium238](https://discourse.julialang.org/u/Uranium238)\
**Replies:** 1\
**Last updated:** [July 6, 2025, 6:33am UTC](https://discourse.julialang.org/t/how-to-get-dipole-moments-for-a-molecule-in-atomic-orbital-basis-within-the-julia-ecosystem/130436 "2025-07-06T06:33:33Z")

</div>

I am trying to develop an implementation of a certain electronic structure method within Julia aimed at modelling strong light-matter interactions. The method is closely related to the widely popular Hartree-Fock method.…

---

## [Shortest Path from contour plot?](https://discourse.julialang.org/t/shortest-path-from-contour-plot/121719)

<div class="topic-metadata">

**Author:** [@sophibug](https://discourse.julialang.org/u/sophibug)\
**Replies:** 3\
**Last updated:** [October 24, 2024, 9:33pm UTC](https://discourse.julialang.org/t/shortest-path-from-contour-plot/121719 "2024-10-24T21:33:21Z")

</div>

Putting this in general usage, because I’m applying it to chemistry, but shortest path is a frequent problem. I have a 2D potential energy surface of a molecule as two of its axes rotate, formatted for a contour plot. I…

---

## [Postdoc position in molecular dynamics simulations (Brazil)](https://discourse.julialang.org/t/postdoc-position-in-molecular-dynamics-simulations-brazil/118991)

<div class="topic-metadata">

**Author:** [@lmiq](https://discourse.julialang.org/u/lmiq)\
**Replies:** 0\
**Last updated:** [September 3, 2024, 12:50pm UTC](https://discourse.julialang.org/t/postdoc-position-in-molecular-dynamics-simulations-brazil/118991 "2024-09-03T12:50:25Z")

</div>

Post-Doctoral positions: Molecular Dynamics Simulations Applications must be performed in the following form: \[APPLICATION FORM\] The Center for Computing in Engineering and Sciences (CCES) at UNICAMP is seeking to fill …

---

## [How to decrease number of allocations when using NLSolve.jl?](https://discourse.julialang.org/t/how-to-decrease-number-of-allocations-when-using-nlsolve-jl/115164)

<div class="topic-metadata">

**Author:** [@Uranium238](https://discourse.julialang.org/u/Uranium238)\
**Replies:** 8\
**Last updated:** [June 4, 2024, 1:07pm UTC](https://discourse.julialang.org/t/how-to-decrease-number-of-allocations-when-using-nlsolve-jl/115164 "2024-06-04T13:07:10Z")

</div>

With reference to my last post , I am trying to solve a set of non-linear equations known as the Coupled Cluster Equations in Quantum Chemistry using the NLSolve.jl package. As per the reply of @alfaromartino , in the sa…

---

## [How to employ nlsolve() to a function which has parameters which are difficult to calculate](https://discourse.julialang.org/t/how-to-employ-nlsolve-to-a-function-which-has-parameters-which-are-difficult-to-calculate/115126)

<div class="topic-metadata">

**Author:** [@Uranium238](https://discourse.julialang.org/u/Uranium238)\
**Replies:** 3\
**Last updated:** [June 4, 2024, 11:31am UTC](https://discourse.julialang.org/t/how-to-employ-nlsolve-to-a-function-which-has-parameters-which-are-difficult-to-calculate/115126 "2024-06-04T11:31:58Z")

</div>

Basically, I am trying to solve the Coupled Cluster Equations using Julia and the package NLsolve which can be used to solve such nonlinear equations. My initial strategy was to define a function as follows that accepts …

---

## [Angular Momentum Commutators In Symbolics.jl](https://discourse.julialang.org/t/angular-momentum-commutators-in-symbolics-jl/103493)

<div class="topic-metadata">

**Author:** [@wes648](https://discourse.julialang.org/u/wes648)\
**Replies:** 2\
**Last updated:** [September 20, 2023, 1:21pm UTC](https://discourse.julialang.org/t/angular-momentum-commutators-in-symbolics-jl/103493 "2023-09-20T13:21:59Z")

</div>

Could I get some help defining the angular momentum commutators symbolicaly in Julia? I’ve tried using SymbolicUtils @acrules to define Nx\*Ny - Ny\*Nx =\> im\*Nz but then when I run Nx\*Ny - Ny\*Nx it returns zero. I also tr…

---

## [\[ANN\] Electrum.jl - a kit for building chemical theory tools](https://discourse.julialang.org/t/ann-electrum-jl-a-kit-for-building-chemical-theory-tools/99620)

<div class="topic-metadata">

**Author:** [@brainandforce](https://discourse.julialang.org/u/brainandforce)\
**Replies:** 3\
**Last updated:** [May 31, 2023, 4:10pm UTC](https://discourse.julialang.org/t/ann-electrum-jl-a-kit-for-building-chemical-theory-tools/99620 "2023-05-31T16:10:20Z")

</div>

Electrum.jl provides data types and methods that can be used to build tools for solid-state chemistry, aiming to assist those new to both solid-state chemistry and programming. Background I started graduate school in a …

---

## [Fermi.jl: Quantum Chemistry in Julia](https://discourse.julialang.org/t/fermi-jl-quantum-chemistry-in-julia/74962)

<div class="topic-metadata">

**Author:** [@Aroeira](https://discourse.julialang.org/u/Aroeira)\
**Replies:** 3\
**Last updated:** [January 29, 2023, 12:19pm UTC](https://discourse.julialang.org/t/fermi-jl-quantum-chemistry-in-julia/74962 "2023-01-29T12:19:03Z")

</div>

Hello yall, Some coworkers and I have been working on building a quantum chemistry framework in Julia. The package has been registered for a while and I have already had several exchanges with members of the community a…

---

## [\[ANN\] Jchemo.jl - A Julia package for Chemometrics](https://discourse.julialang.org/t/ann-jchemo-jl-a-julia-package-for-chemometrics/91714)

<div class="topic-metadata">

**Author:** [@matnbo](https://discourse.julialang.org/u/matnbo)\
**Replies:** 0\
**Last updated:** [December 15, 2022, 8:42pm UTC](https://discourse.julialang.org/t/ann-jchemo-jl-a-julia-package-for-chemometrics/91714 "2022-12-15T20:42:34Z")

</div>

I would like to announce a new Julia package for chemometrics. Jchemo.jl provides functions for data exploration and predictions in chemometrics or other domains, with focus on high dimensional data. The package was …

---

## [\[ANN\] Mendeleev.jl - accessing chemical elements data](https://discourse.julialang.org/t/ann-mendeleev-jl-accessing-chemical-elements-data/89804)

<div class="topic-metadata">

**Author:** [@Eben60](https://discourse.julialang.org/u/Eben60)\
**Replies:** 34\
**Last updated:** [December 8, 2022, 2:42pm UTC](https://discourse.julialang.org/t/ann-mendeleev-jl-accessing-chemical-elements-data/89804 "2022-12-08T14:42:42Z")

</div>

I am excited to announce Mendeleev - a database of chemical elements. The package is API compatible with the venerable PeriodicTable, but contains data on much more properties (about 100), including e.g. atomic and ionic…

---

## [Interest in chemistry-focused BoF?](https://discourse.julialang.org/t/interest-in-chemistry-focused-bof/56425)

<div class="topic-metadata">

**Author:** [@rkurchin](https://discourse.julialang.org/u/rkurchin)\
**Replies:** 56\
**Last updated:** [July 27, 2021, 9:26pm UTC](https://discourse.julialang.org/t/interest-in-chemistry-focused-bof/56425 "2021-07-27T21:26:14Z")

</div>

Hey Julia fam! I was thinking that it would be cool to organize a BoF session at JuliaCon focused around folks who use Julia for chemistry- and/or materials-related things. I bounced the idea off of @tim.holy and he was…

---

## [Best way to export Catalyst models to SBML format](https://discourse.julialang.org/t/best-way-to-export-catalyst-models-to-sbml-format/75951)

<div class="topic-metadata">

**Author:** [@Polina](https://discourse.julialang.org/u/Polina)\
**Replies:** 2\
**Last updated:** [February 7, 2022, 2:16pm UTC](https://discourse.julialang.org/t/best-way-to-export-catalyst-models-to-sbml-format/75951 "2022-02-07T14:16:59Z")

</div>

Hello! I know it is possible to import SBML to Catalyst ReactionSystem using https://github.com/SciML/SBMLToolkit.jl However, I’m having troubles to find out what is the best way to export Catalyst models to SBML forma…

---

## [Links to Julia taught in Master Program Chemical Engineering](https://discourse.julialang.org/t/links-to-julia-taught-in-master-program-chemical-engineering/74974)

<div class="topic-metadata">

**Author:** [@ziolai](https://discourse.julialang.org/u/ziolai)\
**Replies:** 2\
**Last updated:** [January 23, 2022, 7:59pm UTC](https://discourse.julialang.org/t/links-to-julia-taught-in-master-program-chemical-engineering/74974 "2022-01-23T19:59:33Z")

</div>

I am arguing for the replacement of mainstream Python with younger Julia to teach a course in the numerical methods in the master program chemical engineering at the TU Delft. Links to courses in computational chemical …

---

## [\[ANN\] ComplexMixtures.jl: A package to study solute-solvent interactions of molecules of complex shape](https://discourse.julialang.org/t/ann-complexmixtures-jl-a-package-to-study-solute-solvent-interactions-of-molecules-of-complex-shape/61103)

<div class="topic-metadata">

**Author:** [@lmiq](https://discourse.julialang.org/u/lmiq)\
**Replies:** 5\
**Last updated:** [November 23, 2021, 1:31am UTC](https://discourse.julialang.org/t/ann-complexmixtures-jl-a-package-to-study-solute-solvent-interactions-of-molecules-of-complex-shape/61103 "2021-11-23T01:31:40Z")

</div>

Dear all. After a little more than a year after I started seriously learning Julia, I finished what will be soon the 1.0 version of the package I proposed myself to implement while learning this great language. It is a …

---

## [Plotting Atomic Orbitals with Makie](https://discourse.julialang.org/t/plotting-atomic-orbitals-with-makie/71032)

<div class="topic-metadata">

**Author:** [@Aroeira](https://discourse.julialang.org/u/Aroeira)\
**Replies:** 4\
**Last updated:** [November 8, 2021, 12:09am UTC](https://discourse.julialang.org/t/plotting-atomic-orbitals-with-makie/71032 "2021-11-08T00:09:03Z")

</div>

Hello, I am trying to write a function to produce an interactive plot for Atomic Orbitals using Makie.jl. The ultimate goal is to plot molecular orbitals, but if I can do atomic ones the extension must be trivial. Firs…

---

## [Solving chemical systems of equations with both equilibrium and kinetic species](https://discourse.julialang.org/t/solving-chemical-systems-of-equations-with-both-equilibrium-and-kinetic-species/68755)

<div class="topic-metadata">

**Author:** [@gagnonaa10](https://discourse.julialang.org/u/gagnonaa10)\
**Replies:** 1\
**Last updated:** [September 25, 2021, 5:52pm UTC](https://discourse.julialang.org/t/solving-chemical-systems-of-equations-with-both-equilibrium-and-kinetic-species/68755 "2021-09-25T17:52:41Z")

</div>

This is building on a different discourse post I made previously: https://discourse.julialang.org/t/constraints-in-catalyst-jl-for-weak-acids-and-ph-equilibrium/68037/2 And on Github: https://github.com/SciML/Catalyst…

---

## [Constraints in Catalyst.jl for weak acids and pH equilibrium](https://discourse.julialang.org/t/constraints-in-catalyst-jl-for-weak-acids-and-ph-equilibrium/68037)

<div class="topic-metadata">

**Author:** [@gagnonaa10](https://discourse.julialang.org/u/gagnonaa10)\
**Replies:** 2\
**Last updated:** [September 12, 2021, 12:09pm UTC](https://discourse.julialang.org/t/constraints-in-catalyst-jl-for-weak-acids-and-ph-equilibrium/68037 "2021-09-12T12:09:27Z")

</div>

Hello Everyone, I was hoping for some guidance on how to incorporate constraints for pH equilibriums constants into a disinfection model I am building in Julia. A simplified version of the reaction network is here: us…

---

## [\[ANN\] Chemistry.jl](https://discourse.julialang.org/t/ann-chemistry-jl/63225)

<div class="topic-metadata">

**Author:** [@Baobab\_The\_fruit](https://discourse.julialang.org/u/Baobab_The_fruit)\
**Replies:** 5\
**Last updated:** [June 26, 2021, 5:26am UTC](https://discourse.julialang.org/t/ann-chemistry-jl/63225 "2021-06-26T05:26:30Z")

</div>

Happy to hereby announce what will be my first opensource project, first package, and first overall big project. An elementary chemistry package for Julia, supplying users with first the basic chemistry formulas and late…

---

## [ThermoState 0.4.5: specification of thermodynamic properties](https://discourse.julialang.org/t/thermostate-0-4-5-specification-of-thermodynamic-properties/49216)

<div class="topic-metadata">

**Author:** [@longemen3000](https://discourse.julialang.org/u/longemen3000)\
**Replies:** 6\
**Last updated:** [October 29, 2020, 4:21pm UTC](https://discourse.julialang.org/t/thermostate-0-4-5-specification-of-thermodynamic-properties/49216 "2020-10-29T16:21:44Z")

</div>

Hi everybody. i’m been working on this package for already some time, and it seems like is the time to make an announcement on discourse https://github.com/longemen3000/ThermoState.jl What does it do? if i oversymplify…

---

## [ANN: UnitfulMoles.jl](https://discourse.julialang.org/t/ann-unitfulmoles-jl/44666)

<div class="topic-metadata">

**Author:** [@Raf](https://discourse.julialang.org/u/Raf)\
**Replies:** 2\
**Last updated:** [August 12, 2020, 3:53am UTC](https://discourse.julialang.org/t/ann-unitfulmoles-jl/44666 "2020-08-12T03:53:04Z")

</div>

Announcing UnitfulMoles.jl! UnitfulMoles.jl allows you to use and define specific molar quantities in your equations. Instead of using u"mol/mol" and similar, you can use u"molCO2/molH20". You can also do conversion to …

---

## [\[ANN\] DFTK.jl - A pure-Julia implementation of density-functional theory](https://discourse.julialang.org/t/ann-dftk-jl-a-pure-julia-implementation-of-density-functional-theory/40806)

<div class="topic-metadata">

**Author:** [@mfh](https://discourse.julialang.org/u/mfh)\
**Replies:** 7\
**Last updated:** [June 22, 2020, 5:16pm UTC](https://discourse.julialang.org/t/ann-dftk-jl-a-pure-julia-implementation-of-density-functional-theory/40806 "2020-06-22T17:16:40Z")

</div>

DFTK, the density-functional toolkit, is a Julia package @antoine-levitt and me started about a year ago and now we feel it is time to announce it to the community! The aim of the package is to become a platform for met…