A Python package for manipulating atomistic data of software in computational science
☆245Apr 2, 2026Updated last week
Alternatives and similar repositories for dpdata
Users that are interested in dpdata are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆385Updated this week
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,902Updated this week
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆57Mar 30, 2026Updated last week
- cp2k postprocessing tools☆79Feb 21, 2026Updated last month
- 2nd generation of the Deep Potential GENerator☆40Apr 2, 2026Updated last week
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- a package for developing machine learning-based chemically accurate energy and density functional models☆118Apr 28, 2025Updated 11 months ago
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆90Feb 11, 2026Updated last month
- Graphics Processing Units Molecular Dynamics☆742Apr 2, 2026Updated last week
- DeePMD-kit plugin for various graph neural network models☆54Mar 30, 2026Updated last week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆41Mar 3, 2026Updated last month
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆191Jan 15, 2026Updated 2 months ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41Mar 30, 2026Updated last week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆196Feb 5, 2026Updated 2 months ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆258Updated this week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- XMU Chenglab Wiki☆101Jul 7, 2025Updated 9 months ago
- Python Cp2k interface☆102Jun 7, 2022Updated 3 years ago
- Useful scripts for VASP☆201Dec 28, 2021Updated 4 years ago
- LAMMPS tutorials for Beginners☆451Feb 19, 2023Updated 3 years ago
- Python tools to handle CP2K output files☆50Mar 30, 2026Updated last week
- Quantum chemistry and solid state physics software package☆1,093Apr 2, 2026Updated last week
- An interactive viewer☆14Jun 17, 2020Updated 5 years ago
- Atomic interaction potentials based on artificial neural networks☆128Dec 18, 2025Updated 3 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Jun 27, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Computing representations for atomistic machine learning☆79Apr 2, 2026Updated last week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆453Updated this week
- an automatic reaction network generator for reactive molecular dynamics simulation☆97Mar 30, 2026Updated last week
- Sample codes for my book on molecular dynamics simulation☆284Jan 26, 2026Updated 2 months ago
- Generating Deep Potential with Python☆72Apr 2, 2026Updated last week
- Atomsk: A Tool For Manipulating And Converting Atomic Data Files -☆243Mar 25, 2026Updated 2 weeks ago
- i-PI: a universal force engine☆292Updated this week
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆185Oct 17, 2025Updated 5 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- LAMMPS inputs and data files☆300Oct 9, 2024Updated last year
- Public development project of the LAMMPS MD software package☆2,838Apr 1, 2026Updated last week
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆68Mar 19, 2026Updated 3 weeks ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆390Mar 31, 2026Updated last week
- Phonon anharmonicity analysis from molecular dynamics☆137Updated this week
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago