deepmodeling / abacus-developLinks
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
☆233Updated last week
Alternatives and similar repositories for abacus-develop
Users that are interested in abacus-develop are comparing it to the libraries listed below
Sorting:
- A Python package for manipulating atomistic data of software in computational science☆238Updated last week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆190Updated last month
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆371Updated last week
- Deep neural networks for density functional theory Hamiltonian.☆309Updated last year
- Sample codes for my book on molecular dynamics simulation☆271Updated 3 weeks ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆117Updated 8 months ago
- Solvation model for the plane wave DFT code VASP.☆171Updated 3 months ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆151Updated this week
- ABACUS开源软件的中文用户文档☆35Updated 2 weeks ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆376Updated last week
- Ab initio simulator for thermal transport and lattice anharmonicity☆182Updated this week
- i-PI: a universal force engine☆284Updated last month
- 1D density functional theory code in Python☆141Updated 2 years ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆179Updated 2 months ago
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆87Updated 2 weeks ago
- n2p2 - A Neural Network Potential Package☆240Updated 9 months ago
- ab-initio nonadiabatic molecular dynamics program☆116Updated last year
- cp2k postprocessing tools☆74Updated 2 weeks ago
- Useful scripts for VASP☆195Updated 4 years ago
- Computational Materials Science(Book)☆110Updated last month
- XMU Chenglab Wiki☆95Updated 5 months ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆65Updated last week
- New ASE compliant Python interface to VASP☆135Updated 3 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆78Updated 3 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆203Updated last week
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆179Updated this week
- ☆127Updated 6 years ago
- ☆109Updated 2 years ago
- Python Cp2k interface☆100Updated 3 years ago