JOSS Papers: Chemistry

Published Papers

published Published 5 days ago

BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques

C Fortran Python

10.21105/joss.08346

published Published about 2 months ago

Polyatomic Complexes: A Software Framework for Topologically Accurate Representations of Molecules

Python

10.21105/joss.08828

published Published 3 months ago

Improving reproducibility of cheminformatics workflows with chembl-downloader

Jupyter Notebook Python

10.21105/joss.08844

published Published 3 months ago

easyCHEM: A Python package for calculating chemical equilibrium abundances in exoplanet atmospheres

Python Fortran Meson Jupyter Notebook

10.21105/joss.07712

published Published 4 months ago

asyncmd: A python library to orchestrate complex molecular dynamics simulation campaigns on high performance computing systems

Python

10.21105/joss.08321

published Published 4 months ago

ChemInformant: A Robust and Workflow-Centric Python Client for High-Throughput PubChem Access

Python

10.21105/joss.08341

published Published 6 months ago

NanoVer Server: A Python Package for Serving Real-Time Multi-User Interactive Molecular Dynamics in Virtual Reality

C# Python Jupyter Notebook

10.21105/joss.08118

published Published 8 months ago

MACE: a Machine-learning Approach to Chemistry Emulation

Jupyter Notebook Python

10.21105/joss.07148

published Published about 1 year ago

Simple DFT-D3: Library first implementation of the D3 dispersion correction

Fortran Meson Python

10.21105/joss.07169

published Published about 1 year ago

cifkit: A Python package for coordination geometry and atomic site analysis

Python Jupyter Notebook

10.21105/joss.07205

Displaying papers 1 - 10 of 53 in total

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