MCMC-based algorithm for sampling surface reconstructions
☆40Mar 1, 2026Updated last month
Alternatives and similar repositories for surface-sampling
Users that are interested in surface-sampling are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 7 months ago
- Generating Deep Potential with Python☆72Apr 2, 2026Updated last week
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆54Oct 21, 2025Updated 5 months ago
- 基于python的PLUMED的可视化界面开发☆12Jan 8, 2025Updated 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.
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- add the influence of external field to REANN model☆26Sep 20, 2024Updated last year
- ☆13Nov 16, 2022Updated 3 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated last year
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- A Python library and command line interface for automated free energy calculations☆89Mar 30, 2026Updated last week
- ☆47Updated this week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆135Updated this week
- A 22.9 million carbon atom dataset☆15Mar 7, 2023Updated 3 years ago
- 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.
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆80Mar 19, 2026Updated 3 weeks ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- A python library for calculating materials properties from the PES☆136Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆58Apr 1, 2026Updated last week
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆37Feb 10, 2026Updated last month
- Solvation model for the plane wave DFT code VASP.☆173Oct 1, 2025Updated 6 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆75Mar 31, 2026Updated last week
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Automation of VASP DFT workflows with ASE - application scripts☆14May 24, 2023Updated 2 years ago
- Grand canonical optimization of grain boundary phases.☆33May 9, 2025Updated 11 months ago
- ☆32Feb 28, 2026Updated last month
- Machine Learning Interatomic Potential Predictions☆93Feb 15, 2024Updated 2 years ago
- Equivariant machine learning interatomic potentials in JAX.☆93Feb 10, 2026Updated last month
- Machine learning interatomic potential for condensed-phase reactive chemistry☆22Jun 6, 2024Updated last year
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 4 months ago
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆35Mar 8, 2026Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆101Jan 28, 2026Updated 2 months ago
- 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.
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆21Updated this week
- ☆11Nov 3, 2019Updated 6 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Mar 28, 2026Updated last week
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated 2 months ago
- Corresponding dataset and tools for the AdsorbML manuscript.☆44Feb 5, 2025Updated last year
- GUI for running simulations with universal machine learning interatomic potentials (MACE, CHGNet, SevenNet, Nequix, ORB, MatterSim, UPET)…☆27Mar 31, 2026Updated last week
- ☆65Dec 9, 2024Updated last year