deepmodeling / abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
☆174Updated this week
Related projects ⓘ
Alternatives and complementary repositories for abacus-develop
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆156Updated 2 weeks ago
- A Python package for manipulating atomistic data of software in computational science☆202Updated this week
- Deep neural networks for density functional theory Hamiltonian.☆243Updated last month
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆308Updated this week
- a package for developing machine learning-based chemically accurate energy and density functional models☆102Updated last month
- Sample codes for my book on molecular dynamics simulation☆181Updated 6 months ago
- Collection of ANalysis DEsigned for Large-scale Atomic simulations☆11Updated 2 months ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆139Updated 2 weeks ago
- Solvation model for the plane wave DFT code VASP.☆136Updated 4 months ago
- 1D density functional theory code in Python☆120Updated last year
- Useful scripts for VASP☆182Updated 2 years ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆152Updated 2 months ago
- ab-initio nonadiabatic molecular dynamics program☆98Updated 6 months ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆214Updated last month
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆162Updated 8 years ago
- n2p2 - A Neural Network Potential Package☆223Updated last month
- New ASE compliant Python interface to VASP☆122Updated 2 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 4 months ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆155Updated last month
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆146Updated 8 months ago
- i-PI: a universal force engine☆234Updated this week
- ABACUS开源软件的中文用户文档☆17Updated this week
- ☆78Updated last year
- ☆111Updated 5 years ago
- LAMMPS tutorials for both beginners and advanced users☆99Updated last month
- LAMMPS inputs and data files☆232Updated last month
- Fix lattice component(s) during relaxation in VASP☆105Updated 2 years ago
- Phonon anharmonicity analysis from molecular dynamics☆114Updated 2 weeks ago
- band plot using python matplotlib☆155Updated 3 weeks ago
- Python interface for VASP☆78Updated last week