Parsers and algorithms for computational chemistry logfiles
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Con...
Allegro is an open-source code for building highly scalable and accurate...
Manipulating VASP files with Python.
Powerful, efficient particle trajectory analysis in scientific Python.
A primer on software development best practices for computational chemistry
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
A Python library which allows construction and manipulation of complex m...
Variational Autoencoder for Dimensionality Reduction of Time-Series
Universal extensible molecular simulation engine
Heavyweight plotting tools for ab initio calculations
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer ...
Deep learning meets molecular dynamics.
A Python wrapper for PaDEL-Descriptor software
ScaffoldGraph is an open-source cheminformatics library, built using RDK...