deepmodeling / dpgenLinks
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
☆371Updated 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☆238Updated last week
- Sample codes for my book on molecular dynamics simulation☆271Updated 3 weeks ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆233Updated last week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆376Updated last week
- An open-source Python package for creating fast and accurate interatomic potentials.☆340Updated 3 months ago
- n2p2 - A Neural Network Potential Package☆240Updated 9 months ago
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆302Updated last month
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆455Updated 3 months ago
- Deep neural networks for density functional theory Hamiltonian.☆309Updated last year
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆352Updated 2 months ago
- A code to generate atomic structure with symmetry☆351Updated 2 weeks ago
- Tool to build force field input files for molecular simulation☆185Updated last week
- atomate2 is a library of computational materials science workflows☆262Updated this week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆445Updated last month
- i-PI: a universal force engine☆284Updated last month
- Graph deep learning library for materials☆492Updated this week
- LAMMPS inputs and data files☆289Updated last year
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆272Updated last month
- LAMMPS tutorials for Beginners☆427Updated 2 years ago
- Graphics Processing Units Molecular Dynamics☆704Updated this week
- Software for generating machine-learning interatomic potentials for LAMMPS☆179Updated 2 months ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆162Updated 2 years ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆117Updated 8 months ago
- Packmol - Initial configurations for molecular dynamics simulations☆326Updated 3 weeks ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆151Updated this week
- Solvation model for the plane wave DFT code VASP.☆171Updated 3 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆227Updated last week
- A toolkit for visualizations in materials informatics.☆289Updated last month
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆595Updated last week