Quantum-Accelerators / quaccLinks
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
☆222Updated last week
Alternatives and similar repositories for quacc
Users that are interested in quacc are comparing it to the libraries listed below
Sorting:
- atomate2 is a library of computational materials science workflows☆239Updated this week
- scalable molecular simulation☆137Updated 2 months ago
- MACE foundation models (MP, OMAT, Matpes)☆142Updated 2 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆113Updated 10 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆125Updated this week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆207Updated last week
- A code to generate atomic structure with symmetry☆334Updated 3 weeks ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆181Updated last week
- A toolkit for visualizations in materials informatics.☆269Updated this week
- i-PI: a universal force engine☆269Updated last week
- A Python library and command line interface for automated free energy calculations☆82Updated last month
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆101Updated this week
- General purpose tools for high-throughput catalysis☆95Updated 3 months ago
- CrySPY is a crystal structure prediction tool written in Python.☆136Updated last month
- New API client for the Materials Project☆144Updated last month
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆192Updated 3 weeks ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆112Updated 4 months ago
- This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/ja…☆90Updated last month
- Heavyweight plotting tools for ab initio calculations☆228Updated 3 months ago
- Statistical Mechanics on Lattices☆84Updated this week
- Matbench: Benchmarks for materials science property prediction☆164Updated last year
- Machine Learning Interatomic Potential Predictions☆93Updated last year
- Torch-native, batchable, atomistic simulations.☆275Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆114Updated last week
- Python package to aid materials design and informatics☆121Updated last month
- Python Cp2k interface☆97Updated 3 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆118Updated this week
- Defect structure-searching employing chemically-guided bond distortions☆104Updated last week
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆147Updated 3 months ago