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
Sorting:
- atomate2 is a library of computational materials science workflows☆216Updated this week
- MACE foundation models (MP, OMAT, Matpes)☆104Updated last month
- scalable molecular simulation☆136Updated last week
- Torch-native, batchable, atomistic simulation.☆220Updated this week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆183Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 7 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 10 months ago
- i-PI: a universal force engine☆257Updated this week
- A Python library and command line interface for automated free energy calculations☆78Updated this week
- CrySPY is a crystal structure prediction tool written in Python.☆128Updated 11 months ago
- A code to generate atomic structure with symmetry☆311Updated last week
- A toolkit for visualizations in materials informatics.☆222Updated last week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆153Updated this week
- A plugin to use Nvidia GPU in PySCF package☆201Updated this week
- New API client for the Materials Project☆132Updated 2 weeks ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆107Updated 2 weeks ago
- n2p2 - A Neural Network Potential Package☆235Updated 2 months ago
- Statistical Mechanics on Lattices☆79Updated this week
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆174Updated last month
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆119Updated last week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆112Updated last month
- A collection of Nerual Network Models for chemistry☆124Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆174Updated last week
- Software for generating machine-learning interatomic potentials for LAMMPS☆164Updated last month
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆87Updated this week
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- Geometry optimization code that includes the TRIC coordinate system☆180Updated 3 months ago
- General purpose tools for high-throughput catalysis☆94Updated 10 months ago
- Defect structure-searching employing chemically-guided bond distortions☆92Updated last week