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 = modern material...
DFTB+ general package for performing fast atomistic simulations
Allegro is an open-source code for building highly scalable and accurate...
Pretrained universal neural network potential for charge-informed atomi...
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Universal extensible molecular simulation engine
Python tool to manipulate Gaussian cube files
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical ...