A curated list of Python packages related to chemistry
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Updated
Aug 4, 2024
A curated list of Python packages related to chemistry
NequIP is a code for building E(3)-equivariant interatomic potentials
Semiempirical Extended Tight-Binding Program Package
Curated list of known efforts in materials informatics, i.e. in modern materials science
DFTB+ general package for performing fast atomistic simulations
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
CREST - A program for the automated exploration of low-energy molecular chemical space.
Universal extensible molecular simulation engine
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Real time molecular dynamics in the browser using LAMMPS
Python tool to manipulate Gaussian cube files
Cassandra is a Monte Carlo package to conduct atomistic simulations.
FLAME: a library for atomistic modeling environments
Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
Tracking citations of atomistic simulation engines
Toolkit using the Atomistic Simulation Environment (ASE)
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