MDIL-SNU / SevenNetLinks
SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
☆183Updated this week
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)☆123Updated last week
- ☆80Updated this week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆45Updated 3 weeks ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆161Updated this week
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- CrySPY is a crystal structure prediction tool written in Python.☆132Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆105Updated 8 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated 11 months ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆103Updated 2 weeks ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆101Updated last month
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆313Updated 2 months ago
- Python library for the construction of porous materials using topology and building blocks.☆68Updated 3 weeks ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆191Updated last week
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆272Updated 2 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆121Updated last week
- A collection of Nerual Network Models for chemistry☆142Updated last week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆52Updated last week
- Defect structure-searching employing chemically-guided bond distortions☆94Updated this week
- ☆108Updated 2 years ago
- FTCP code☆34Updated last year
- A Python library and command line interface for automated free energy calculations☆79Updated this week
- A python library for calculating materials properties from the PES☆93Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆58Updated 2 weeks ago
- ☆97Updated 2 years ago
- ☆86Updated 7 months ago
- Graph deep learning library for materials☆357Updated this week
- Matbench: Benchmarks for materials science property prediction☆157Updated 10 months ago
- atomate2 is a library of computational materials science workflows☆223Updated last week
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆110Updated 2 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆76Updated 3 years ago