A Python package for manipulating atomistic data of software in computational science
☆254Sep 28, 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☆400Sep 17, 2026Updated 3 weeks ago
- A deep learning package for many-body potential energy representation and molecular dynamics☆2,054Updated this week
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆62Updated this week
- 2nd generation of the Deep Potential GENerator☆43Sep 21, 2026Updated 2 weeks ago
- cp2k postprocessing tools☆80Feb 21, 2026Updated 7 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- a package for developing machine learning-based chemically accurate energy and density functional models☆120Apr 28, 2025Updated last year
- DeePMD-kit plugin for various graph neural network models☆56Sep 28, 2026Updated last week
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆99Aug 16, 2026Updated last month
- Graphics Processing Units Molecular Dynamics☆847Updated this week
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆199Jul 21, 2026Updated 2 months ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆44Updated this week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆208Sep 15, 2026Updated 3 weeks ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆294Updated this week
- Python Cp2k interface☆105Jun 7, 2022Updated 4 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Useful scripts for VASP☆207Dec 28, 2021Updated 4 years ago
- XMU Chenglab Wiki☆110Sep 28, 2026Updated last week
- Beginner LAMMPS tutorials in Jupyter notebooks — lattice energy, tension and compression, grain boundaries, fracture, and polymer chains☆499Jul 19, 2026Updated 2 months ago
- Python tools to handle CP2K output files☆55Sep 28, 2026Updated last week
- Deep Potential Evolution Accelerator☆37Sep 19, 2026Updated 2 weeks ago
- Quantum chemistry and solid state physics software package☆1,216Updated this week
- ☆17Feb 26, 2026Updated 7 months ago
- An interactive viewer☆14Jun 17, 2020Updated 6 years ago
- Atomic interaction potentials based on artificial neural networks☆129Sep 25, 2026Updated 2 weeks ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆53Sep 27, 2026Updated last week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆159Jun 27, 2024Updated 2 years ago
- 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
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆80Updated this week
- Generating Deep Potential with Python☆79Updated this week
- an automatic reaction network generator for reactive molecular dynamics simulation☆103Sep 28, 2026Updated last week
- Computing representations for atomistic machine learning☆83Oct 1, 2026Updated last week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆466Updated this week
- Sample codes for my book on molecular dynamics simulation☆296Jan 26, 2026Updated 8 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.