pyscf / gpu4pyscfLinks
A plugin to use Nvidia GPU in PySCF package
☆227Updated last week
Alternatives and similar repositories for gpu4pyscf
Users that are interested in gpu4pyscf are comparing it to the libraries listed below
Sorting:
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆190Updated last week
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆181Updated 2 months ago
- scalable molecular simulation☆138Updated last month
- ☆107Updated 5 months ago
- Torch-native, batchable, atomistic simulations.☆353Updated this week
- a package for developing machine learning-based chemically accurate energy and density functional models☆114Updated 6 months ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆98Updated last week
- Geometry optimization code that includes the TRIC coordinate system☆190Updated last week
- PySCF with auto-differentiation☆88Updated this week
- Molecular Orbital PACkage☆161Updated 3 weeks ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆201Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆199Updated last week
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆324Updated this week
- python library for atomistic machine learning☆89Updated 3 weeks ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆233Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆105Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated 2 months ago
- Molecular structure optimizer☆127Updated 2 years ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆126Updated last week
- DeePMD-kit plugin for various graph neural network models☆50Updated this week
- Quantum chemistry program executor and IO standardizer (QCSchema).☆191Updated 2 weeks ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆57Updated 2 months ago
- i-PI: a universal force engine☆279Updated last month
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated last week
- MACE foundation models (MP, OMAT, Matpes)☆164Updated last week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆123Updated 3 weeks ago
- A collection of Neural Network Models for chemistry☆172Updated last month
- atomate2 is a library of computational materials science workflows☆249Updated this week
- automated reaction profile generation☆192Updated 2 weeks ago
- Official implementation of DeepDFT model☆85Updated 2 years ago