MDIL-SNU / SevenNet
SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
☆172Updated this week
Alternatives and similar repositories for SevenNet:
Users that are interested in SevenNet are comparing it to the libraries listed below
- MACE foundation models (MP, OMAT, Matpes)☆100Updated last month
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆41Updated this week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆182Updated 2 weeks ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆96Updated last week
- A Python library and command line interface for automated free energy calculations☆76Updated 2 weeks ago
- Matbench: Benchmarks for materials science property prediction☆154Updated 8 months ago
- Defect structure-searching employing chemically-guided bond distortions☆92Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆300Updated 3 weeks ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆116Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 10 months ago
- CrySPY is a crystal structure prediction tool written in Python.☆127Updated 11 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆148Updated this week
- ☆93Updated 2 years ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆80Updated 4 months ago
- ☆73Updated this week
- Anharmonic Lattice Dynamics☆131Updated this week
- Python library for the construction of porous materials using topology and building blocks.☆66Updated 4 months ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆143Updated 2 months ago
- FTCP code☆34Updated last year
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆268Updated 2 weeks ago
- A collection of Nerual Network Models for chemistry☆123Updated last month
- atomate2 is a library of computational materials science workflows☆209Updated this week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆52Updated last month
- ☆83Updated 5 months ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆106Updated 3 years ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆107Updated 3 months ago
- Graph deep learning library for materials☆341Updated this week
- Heavyweight plotting tools for ab initio calculations☆220Updated last month
- ☆108Updated 2 years ago