Generating Deep Potential with Python
☆74Apr 26, 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:
- ☆65Dec 9, 2024Updated last year
- add the influence of external field to REANN model☆27Sep 20, 2024Updated last year
- MCMC-based algorithm for sampling surface reconstructions☆41Mar 1, 2026Updated 2 months ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 4 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆42Apr 16, 2026Updated 2 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆49Apr 21, 2026Updated last week
- ☆21Nov 29, 2021Updated 4 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆55Oct 21, 2025Updated 6 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆23Apr 21, 2026Updated last week
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆26Feb 14, 2025Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 8 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆83Updated this week
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- cp2k postprocessing tools☆79Feb 21, 2026Updated 2 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.
- 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
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated 2 months ago
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆57Updated this week
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆92Updated this week
- ☆74May 4, 2023Updated 2 years ago
- ☆68Oct 8, 2024Updated last year
- A Multi-Operator Equivariant Framework for High-Performance Machine Learning Force Fields, supporting External Fields embedding and Physi…☆17Updated this week
- A Python library and command line interface for automated free energy calculations☆89Updated this week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Apr 20, 2026Updated last week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- An interactive structure/property explorer for materials and molecules☆175Apr 20, 2026Updated last week
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Apr 22, 2026Updated last week
- Python module for drawing and rendering beautiful atoms and molecules using Blender.☆190Dec 9, 2025Updated 4 months ago
- A Python package for manipulating atomistic data of software in computational science☆246Updated this week
- Grand canonical optimization of grain boundary phases.☆33Apr 12, 2026Updated 2 weeks ago
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 2 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- Deep Potential Evolution Accelerator☆27Apr 7, 2026Updated 3 weeks 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.
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆21Apr 14, 2026Updated 2 weeks ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 10 months ago
- ☆30Jan 4, 2026Updated 3 months 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☆128Feb 22, 2022Updated 4 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Mar 5, 2023Updated 3 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆137Updated this week
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago