pyscf / gpu4pyscfLinks
A plugin to use Nvidia GPU in PySCF package
☆221Updated this week
Alternatives and similar repositories for gpu4pyscf
Users that are interested in gpu4pyscf are comparing it to the libraries listed below
Sorting:
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆180Updated 3 weeks ago
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆183Updated last month
- a package for developing machine learning-based chemically accurate energy and density functional models☆113Updated 5 months ago
- scalable molecular simulation☆137Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆117Updated 2 weeks ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆227Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆189Updated last week
- Geometry optimization code that includes the TRIC coordinate system☆186Updated 3 weeks ago
- A collection of Nerual Network Models for chemistry☆162Updated 3 weeks ago
- i-PI: a universal force engine☆271Updated this week
- Molecular structure optimizer☆125Updated 2 years ago
- Molecular Orbital PACkage☆156Updated 2 weeks ago
- MACE foundation models (MP, OMAT, Matpes)☆148Updated 3 weeks ago
- ☆98Updated 3 months ago
- PySCF with auto-differentiation☆87Updated 2 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated last week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆138Updated 4 months ago
- Torch-native, batchable, atomistic simulations.☆286Updated last week
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆85Updated last month
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆193Updated 3 weeks ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆119Updated last month
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆123Updated 4 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆53Updated 2 weeks ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 3 months ago
- automated reaction profile generation☆187Updated last month
- Quantum chemistry program executor and IO standardizer (QCSchema).☆187Updated 2 months ago
- DeePMD-kit plugin for various graph neural network models☆49Updated last week
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆60Updated 7 months ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆123Updated last week
- Space Group Informed Transformer for Crystalline Materials Generation☆118Updated 2 months ago