SINGROUP / dscribeLinks
DScribe is a python package for creating machine learning descriptors for atomistic systems.
☆438Updated 6 months ago
Alternatives and similar repositories for dscribe
Users that are interested in dscribe are comparing it to the libraries listed below
Sorting:
- An open-source Python package for creating fast and accurate interatomic potentials.☆329Updated last month
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆416Updated this week
- A code to generate atomic structure with symmetry☆317Updated last week
- n2p2 - A Neural Network Potential Package☆236Updated 3 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆316Updated 2 months ago
- Graph deep learning library for materials☆363Updated this week
- i-PI: a universal force engine☆265Updated 2 weeks ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆347Updated this week
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆517Updated this week
- A Python package for manipulating atomistic data of software in computational science☆211Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated last year
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆363Updated 2 months ago
- A toolkit for visualizations in materials informatics.☆241Updated this week
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆259Updated 2 weeks ago
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆257Updated this week
- ANI-1 neural net potential with python interface (ASE)☆224Updated last year
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆535Updated 2 years ago
- molSimplify code☆193Updated this week
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆292Updated 3 months ago
- Combining Psi4 and Numpy for education and development.☆370Updated last year
- Software for generating machine-learning interatomic potentials for LAMMPS☆168Updated last week
- atomate2 is a library of computational materials science workflows☆225Updated this week
- Converts an xyz file to an RDKit mol object☆272Updated 5 months ago
- This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/al…☆273Updated 2 weeks ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆855Updated last week
- SchNet - a deep learning architecture for quantum chemistry☆250Updated 6 years ago
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆410Updated last week
- An automatic engine for predicting materials properties.☆158Updated last year
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆783Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆187Updated this week