deepmodeling / dpdataLinks
A Python package for manipulating atomistic data of software in computational science
☆243Updated last week
Alternatives and similar repositories for dpdata
Users that are interested in dpdata are comparing it to the libraries listed below
Sorting:
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆376Updated last week
- Sample codes for my book on molecular dynamics simulation☆278Updated last week
- Tool to build force field input files for molecular simulation☆186Updated 3 weeks ago
- Solvation model for the plane wave DFT code VASP.☆171Updated 4 months ago
- n2p2 - A Neural Network Potential Package☆241Updated 10 months ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆243Updated this week
- i-PI: a universal force engine☆285Updated last week
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆311Updated 2 months ago
- cp2k postprocessing tools☆76Updated last month
- Software for generating machine-learning interatomic potentials for LAMMPS☆182Updated 3 months ago
- LAMMPS inputs and data files☆290Updated last year
- atomate2 is a library of computational materials science workflows☆277Updated last week
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆163Updated 2 years ago
- ☆112Updated 3 years ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆133Updated last month
- New ASE compliant Python interface to VASP☆144Updated this week
- Heavyweight plotting tools for ab initio calculations☆241Updated 8 months ago
- A code to generate atomic structure with symmetry☆356Updated last week
- Useful scripts for VASP☆199Updated 4 years ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆380Updated last week
- LAMMPS tutorials for both beginners and advanced users☆133Updated 4 months ago
- Python Cp2k interface☆100Updated 3 years ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆234Updated this week
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆158Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆362Updated 3 months ago
- Deep neural networks for density functional theory Hamiltonian.☆319Updated last year
- An open-source Python package for creating fast and accurate interatomic potentials.☆341Updated last week
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆109Updated 3 years ago
- Classical molecular simulation code☆157Updated last year
- Anharmonic Lattice Dynamics☆170Updated last week