Quantum-Accelerators / quaccLinks
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
☆218Updated last week
Alternatives and similar repositories for quacc
Users that are interested in quacc are comparing it to the libraries listed below
Sorting:
- MACE foundation models (MP, OMAT, Matpes)☆133Updated 2 weeks ago
- atomate2 is a library of computational materials science workflows☆230Updated this week
- scalable molecular simulation☆136Updated 2 weeks ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆168Updated last week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆122Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆100Updated this week
- A toolkit for visualizations in materials informatics.☆241Updated last week
- Torch-native, batchable, atomistic simulation.☆247Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 9 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆187Updated last week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆194Updated this week
- i-PI: a universal force engine☆266Updated 3 weeks ago
- A Python library and command line interface for automated free energy calculations☆80Updated last week
- A collection of Nerual Network Models for chemistry☆149Updated last week
- CrySPY is a crystal structure prediction tool written in Python.☆133Updated last week
- A code to generate atomic structure with symmetry☆320Updated this week
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/ja…☆91Updated last week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆94Updated 2 weeks ago
- New API client for the Materials Project☆138Updated 3 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆85Updated this week
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆146Updated last month
- A python library for calculating materials properties from the PES☆95Updated last week
- Python package to aid materials design and informatics☆113Updated this week
- a package for developing machine learning-based chemically accurate energy and density functional models☆109Updated 2 months ago
- Heavyweight plotting tools for ab initio calculations☆225Updated 2 months ago
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆63Updated 8 months ago
- Statistical Mechanics on Lattices☆82Updated this week
- General purpose tools for high-throughput catalysis☆95Updated last month