materialsvirtuallab / mamlLinks
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
☆437Updated 2 weeks ago
Alternatives and similar repositories for maml
Users that are interested in maml are comparing it to the libraries listed below
Sorting:
- Graph deep learning library for materials☆464Updated this week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆451Updated last month
- An open-source Python package for creating fast and accurate interatomic potentials.☆339Updated 2 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆343Updated 3 weeks ago
- A code to generate atomic structure with symmetry☆345Updated last week
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆270Updated 2 weeks ago
- A toolkit for visualizations in materials informatics.☆281Updated last week
- atomate2 is a library of computational materials science workflows☆249Updated this week
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆577Updated this week
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆302Updated 7 months ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆287Updated 2 months ago
- n2p2 - A Neural Network Potential Package☆241Updated 8 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆222Updated this week
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆368Updated last week
- An automatic engine for predicting materials properties.☆167Updated 2 years ago
- A Python package for manipulating atomistic data of software in computational science☆235Updated this week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆374Updated 3 weeks ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Updated last year
- Curated list of known efforts in materials informatics, i.e. in modern materials science☆474Updated 2 months ago
- i-PI: a universal force engine☆279Updated last month
- Deep neural networks for density functional theory Hamiltonian.☆298Updated last year
- Data mining for materials science☆559Updated this week
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆440Updated 2 months ago
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆303Updated 3 months ago
- Matbench: Benchmarks for materials science property prediction☆174Updated last year
- New API client for the Materials Project☆150Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆201Updated this week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆129Updated last week
- Heavyweight plotting tools for ab initio calculations☆234Updated 6 months ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆545Updated 2 years ago