Quantum-Accelerators / quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
☆212Updated this week
Alternatives and similar repositories for quacc:
Users that are interested in quacc are comparing it to the libraries listed below
- atomate2 is a library of computational materials science workflows☆207Updated this week
- MACE foundation models (MP, OMAT, Matpes)☆97Updated 3 weeks ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆181Updated last week
- Torch-native, batchable, atomistic simulation☆206Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆169Updated this week
- A Python library and command line interface for automated free energy calculations☆76Updated this week
- A toolkit for visualizations in materials informatics.☆209Updated this week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆114Updated this week
- scalable molecular simulation☆132Updated 2 weeks ago
- CrySPY is a crystal structure prediction tool written in Python.☆127Updated 10 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 6 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 9 months ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆59Updated this week
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆86Updated 2 weeks ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆144Updated this week
- Heavyweight plotting tools for ab initio calculations☆220Updated last month
- Statistical Mechanics on Lattices☆78Updated 3 weeks ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆166Updated 2 weeks ago
- Defect structure-searching employing chemically-guided bond distortions☆91Updated this week
- i-PI: a universal force engine☆256Updated last week
- A collection of Nerual Network Models for chemistry☆121Updated 3 weeks ago
- A code to generate atomic structure with symmetry☆307Updated 3 weeks ago
- Automatic generation of crystal structure descriptions.☆113Updated this week
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆173Updated 2 weeks ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆47Updated last year
- a package for developing machine learning-based chemically accurate energy and density functional models☆107Updated 6 months ago
- Graph deep learning library for materials☆339Updated this week
- A Python library for electronic structure pre/post-processing☆181Updated last week
- A plugin to use Nvidia GPU in PySCF package☆194Updated this week