Generating Deep Potential with Python
☆72Mar 9, 2026Updated last 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:
- ☆64Dec 9, 2024Updated last year
- add the influence of external field to REANN model☆26Sep 20, 2024Updated last year
- MCMC-based algorithm for sampling surface reconstructions☆40Mar 1, 2026Updated 3 weeks 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☆41Mar 3, 2026Updated 2 weeks ago
- ☆44Updated this week
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆24Feb 14, 2025Updated last year
- ☆21Nov 29, 2021Updated 4 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Oct 21, 2025Updated 5 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 6 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆56Updated this week
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- cp2k postprocessing tools☆76Feb 21, 2026Updated last month
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated last month
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆57Updated this week
- ☆73May 4, 2023Updated 2 years ago
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆88Feb 11, 2026Updated last month
- ☆65Oct 8, 2024Updated last year
- A Multi-Operator Equivariant Framework for High-Performance Machine Learning Force Fields, supporting External Fields embedding and Physi…☆18Updated this week
- A Python library and command line interface for automated free energy calculations☆88Updated this week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- An interactive structure/property explorer for materials and molecules☆173Updated this week
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Sep 13, 2025Updated 6 months ago
- Python module for drawing and rendering beautiful atoms and molecules using Blender.☆186Dec 9, 2025Updated 3 months ago
- A Python package for manipulating atomistic data of software in computational science☆245Updated this week
- Grand canonical optimization of grain boundary phases.☆32May 9, 2025Updated 10 months 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☆23Updated this week
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆21Updated this week
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 8 months ago
- ☆30Jan 4, 2026Updated 2 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☆125Feb 22, 2022Updated 4 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Mar 5, 2023Updated 3 years ago
- Compute dynamic properties of chemical systems using ring polymer molecular dynamics simulations☆10Mar 21, 2013Updated 13 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆134Mar 11, 2026Updated last week
- A python library for calculating materials properties from the PES☆132Updated this week