A curated list of Python packages related to chemistry
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Updated
May 22, 2024
A curated list of Python packages related to chemistry
DFTB+ general package for performing fast atomistic simulations
Semiempirical Extended Tight-Binding Program Package
NequIP is a code for building E(3)-equivariant interatomic potentials
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
Curated list of known efforts in materials informatics, i.e. in modern materials science
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
CREST - A program for the automated exploration of low-energy molecular chemical space.
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
Cassandra is a Monte Carlo package to conduct atomistic simulations.
Universal extensible molecular simulation engine
Python tool to manipulate Gaussian cube files
Tracking citations of atomistic simulation engines
Toolkit using the Atomistic Simulation Environment (ASE)
Real time molecular dynamics in the browser using LAMMPS
FLAME: a library for atomistic modeling environments
Input file writers and output file readers for the density functional theory code CASTEP.
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