deepmodeling / dpgenLinks
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
☆368Updated last week
Alternatives and similar repositories for dpgen
Users that are interested in dpgen are comparing it to the libraries listed below
Sorting:
- A Python package for manipulating atomistic data of software in computational science☆235Updated this week
- Sample codes for my book on molecular dynamics simulation☆263Updated last month
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆303Updated 3 months ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆339Updated 2 months ago
- n2p2 - A Neural Network Potential Package☆241Updated 8 months ago
- Deep neural networks for density functional theory Hamiltonian.☆298Updated last year
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆225Updated this week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆374Updated 2 weeks ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆343Updated 3 weeks ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆451Updated last month
- Graphics Processing Units Molecular Dynamics☆670Updated this week
- Graph deep learning library for materials☆464Updated this week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆437Updated 2 weeks ago
- Tool to build force field input files for molecular simulation☆182Updated 9 months ago
- A code to generate atomic structure with symmetry☆345Updated last week
- LAMMPS inputs and data files☆283Updated last year
- i-PI: a universal force engine☆279Updated last month
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆440Updated 2 months ago
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆270Updated 2 weeks ago
- LAMMPS tutorials for Beginners☆421Updated 2 years ago
- Packmol - Initial configurations for molecular dynamics simulations☆313Updated this week
- atomate2 is a library of computational materials science workflows☆249Updated this week
- Software for generating machine-learning interatomic potentials for LAMMPS☆179Updated last month
- A toolkit for visualizations in materials informatics.☆281Updated last week
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆577Updated this week
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆160Updated 2 years ago
- Solvation model for the plane wave DFT code VASP.☆167Updated last month
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆930Updated last week
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆139Updated 2 weeks 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