Generating Deep Potential with Python
☆78Sep 15, 2026Updated this week
Alternatives and similar repositories for GDPy
Users that are interested in GDPy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆68Dec 9, 2024Updated last year
- add the influence of external field to REANN model☆33Sep 20, 2024Updated 2 years ago
- MCMC-based algorithm for sampling surface reconstructions☆46Mar 1, 2026Updated 6 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆52Updated this week
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years 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.
- ☆22Nov 29, 2021Updated 4 years ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆32Feb 14, 2025Updated last year
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- ☆61Updated this week
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 2 months ago
- Deep Potential Evolution Accelerator☆37Updated this week
- Input files for ASE-MC manuscript☆33Jul 30, 2026Updated last month
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆59Jul 11, 2026Updated 2 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- cp2k postprocessing tools☆80Feb 21, 2026Updated 7 months ago
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated 3 months ago
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆62Updated this week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Sep 14, 2026Updated last week
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated 2 months ago
- Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evalu…☆89Sep 10, 2026Updated last week
- ☆78Jun 17, 2026Updated 3 months ago
- ☆16Dec 17, 2024Updated last year
- A Python library and command line interface for automated free energy calculations☆95Sep 6, 2026Updated 2 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- An interactive structure/property explorer for materials and molecules☆184Updated this week
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Aug 5, 2026Updated last month
- Python module for drawing and rendering beautiful atoms and molecules using Blender.☆198Dec 9, 2025Updated 9 months ago
- A Python package for manipulating atomistic data of software in computational science☆254Sep 14, 2026Updated last week
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 3 years ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 3 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆19Dec 18, 2022Updated 3 years ago
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆180Sep 2, 2026Updated 2 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆79Oct 8, 2024Updated last year
- ML potentials via transfer learning☆30Updated this week
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated last year
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆99Aug 16, 2026Updated last month
- Library for Bayesian error estimation functionals for use in density functional theory codes☆29Mar 5, 2023Updated 3 years ago
- VaspCZ: an Efficient VASP Computation Assistant Program, with High Throughput Computing. 包含静态优化、过渡态计算、振动分析等☆129Feb 22, 2022Updated 4 years ago
- ☆33Jul 24, 2026Updated last month