Quantum-Accelerators / quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
☆208Updated last 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☆202Updated this week
- MACE-MP models☆83Updated last week
- scalable molecular simulation☆130Updated 2 weeks ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 9 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆159Updated last week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆138Updated this week
- Defect structure-searching employing chemically-guided bond distortions☆89Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆93Updated 5 months ago
- Machine Learning Interatomic Potential Predictions☆89Updated last year
- Statistical Mechanics on Lattices☆72Updated this week
- A collection of Nerual Network Models for chemistry☆117Updated this week
- A Python library and command line interface for automated free energy calculations☆77Updated 3 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆86Updated last week
- A toolkit for visualizations in materials informatics.☆199Updated this week
- i-PI: a universal force engine☆251Updated last week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆170Updated 3 weeks ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆89Updated 3 weeks ago
- Automatic generation of crystal structure descriptions.☆112Updated 3 months ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆106Updated 6 months ago
- General purpose tools for high-throughput catalysis☆91Updated 9 months ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆59Updated this week
- CrySPY is a crystal structure prediction tool written in Python.☆127Updated 10 months ago
- A python library for calculating materials properties from the PES☆77Updated this week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆112Updated last week
- AI-enhanced computational chemistry☆77Updated this week
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆49Updated last month
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆109Updated 3 weeks ago
- cp2k postprocessing tools☆65Updated last month
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆171Updated 5 months ago
- DeePMD-kit plugin for various graph neural network models☆35Updated this week