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ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.
This repository is dedicated to the publication "Fast and Robust Modeling of Lanthanide- and Actinide-Containing Complexes, Biomolecules, and Molecular Crystals with the extended GFN-FF model".
Dataset and Benchmark Suite for MLIPs in Li-P-S Electrolyte Systems
This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
Flexible solvation benchmark and analysis tool for evaluating (implicit) solvation models on the large and conformationally flexible molecules.
APEX: Alloy Properties EXplorer using simulations
A modular framework for neural networks with Euclidean symmetry
Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
Code to support the "CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation" project
A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing and evaluation of these simulations.
Alchemical machine learning interatomic potentials
Accurate and fast tight-binding calculations, using pre-fit coefficients and three-body terms.
A Fast, Simplified Model for Molecular Generation with Improved Physical Quality
OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.
Renderer for the harmony response format to be used with gpt-oss
Burn is a next generation tensor library and Deep Learning Framework that doesn't compromise on flexibility, efficiency and portability.
Semiempirical Extended Tight-Binding Program Package
A benchmark set for non-covalent interaction energies of very large structures (up to 2000 atoms) | Please read the README.md carefully
S2FFT: Differentiable and accelerated spherical transforms
Reverse-mode AD of dominant sparse eigensolver using Pytorch.
Schedule-Free Optimization in PyTorch