MDIL-SNU / SevenNetLinks
SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
☆208Updated 2 weeks ago
Alternatives and similar repositories for SevenNet
Users that are interested in SevenNet are comparing it to the libraries listed below
Sorting:
- MACE foundation models (MP, OMAT, Matpes)☆182Updated last month
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆203Updated 3 weeks ago
- ☆110Updated 2 weeks ago
- A collection of Neural Network Models for chemistry☆175Updated 2 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆77Updated last week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆59Updated 3 months ago
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆151Updated this week
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆292Updated 4 months ago
- FTCP code☆35Updated 2 years ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆350Updated 2 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆123Updated 3 months ago
- Matbench: Benchmarks for materials science property prediction☆179Updated last year
- Python library for the construction of porous materials using topology and building blocks.☆80Updated 7 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆131Updated last week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- A python library for calculating materials properties from the PES☆129Updated this week
- train and use graph-based ML models of potential energy surfaces☆117Updated last week
- ☆100Updated last year
- CrySPY is a crystal structure prediction tool written in Python.☆144Updated 2 months ago
- A toolkit for visualizations in materials informatics.☆289Updated last month
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- atomate2 is a library of computational materials science workflows☆260Updated this week
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆134Updated last week
- A foundational potential energy dataset for materials☆49Updated 3 weeks ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆68Updated 3 years ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆91Updated 3 months ago
- A Python library and command line interface for automated free energy calculations☆86Updated last week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 5 months ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆157Updated last month