pyscf / gpu4pyscfLinks
A plugin to use Nvidia GPU in PySCF package
☆243Updated this 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☆191Updated 2 weeks ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆181Updated last week
- scalable molecular simulation☆139Updated last month
- ☆109Updated 6 months ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆117Updated 7 months ago
- Molecular Orbital PACkage☆162Updated last week
- Geometry optimization code that includes the TRIC coordinate system☆193Updated 3 weeks ago
- A collection of Neural Network Models for chemistry☆173Updated 2 months ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆233Updated this week
- automated reaction profile generation☆194Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆110Updated this week
- python library for atomistic machine learning☆89Updated last month
- PySCF with auto-differentiation☆89Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆121Updated 2 months ago
- MACE foundation models (MP, OMAT, Matpes)☆174Updated 3 weeks ago
- Torch-native, batchable, atomistic simulations.☆379Updated this week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆125Updated this week
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆99Updated last month
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆202Updated last week
- atomate2 is a library of computational materials science workflows☆258Updated this week
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆62Updated last month
- Molecular structure optimizer☆127Updated 2 years ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated last week
- i-PI: a universal force engine☆281Updated 2 weeks ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆128Updated last month
- Quantum chemistry program executor and IO standardizer (QCSchema).☆192Updated last month
- A repository for quantum chemistry basis sets☆185Updated 2 weeks ago
- eChem: Jupyter book on theoretical chemistry☆110Updated last month
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆64Updated 9 months ago
- Official implementation of DeepDFT model☆85Updated 2 years ago