pyscf / gpu4pyscfLinks
A plugin to use Nvidia GPU in PySCF package
☆224Updated 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☆188Updated this week
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆180Updated last month
- a package for developing machine learning-based chemically accurate energy and density functional models☆113Updated 6 months ago
- scalable molecular simulation☆137Updated 2 weeks ago
- Torch-native, batchable, atomistic simulations.☆336Updated this week
- Molecular Orbital PACkage☆159Updated this week
- ☆100Updated 4 months ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆96Updated 3 weeks ago
- Geometry optimization code that includes the TRIC coordinate system☆189Updated last month
- MACE foundation models (MP, OMAT, Matpes)☆153Updated last month
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆314Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- A collection of Nerual Network Models for chemistry☆166Updated 3 weeks ago
- Molecular structure optimizer☆126Updated 2 years ago
- python library for atomistic machine learning☆89Updated last week
- Quantum chemistry program executor and IO standardizer (QCSchema).☆191Updated 2 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆122Updated last month
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆227Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆197Updated this week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆54Updated last month
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆125Updated 5 months ago
- i-PI: a universal force engine☆278Updated 3 weeks ago
- PySCF with auto-differentiation☆87Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆197Updated this week
- Official implementation of DeepDFT model☆84Updated 2 years ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆63Updated 8 months ago
- AI-enhanced computational chemistry☆113Updated last week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated last week
- automated reaction profile generation☆189Updated 2 months ago