☆35Jun 10, 2026Updated last month
Alternatives and similar repositories for kMCpy
Users that are interested in kMCpy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Defect analysis modules for pymatgen☆67Updated this week
- MCMC-based algorithm for sampling surface reconstructions☆44Mar 1, 2026Updated 4 months ago
- A platform for setting up high throughput polymer electrolyte MD simulations.☆22May 9, 2026Updated 2 months ago
- Python toolkit for molecular dynamics analysis☆41Updated this week
- This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementatio…☆16Apr 16, 2026Updated 3 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.
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Jul 15, 2026Updated last week
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆28Aug 14, 2019Updated 6 years ago
- A MATLAB program for simulating film growth using Kinetic Monte Carlo.☆15Mar 10, 2021Updated 5 years ago
- A tool for finding optimized SQS structures tool written in C++☆74Updated this week
- Grid Generation☆11Mar 7, 2024Updated 2 years ago
- ☆48Jul 6, 2018Updated 8 years ago
- Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites☆18Jun 2, 2026Updated last month
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆47Jul 13, 2026Updated last week
- Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evalu…☆87Jul 7, 2026Updated 2 weeks 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.
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 8 months ago
- Source code of the Kinetic Monte Carlo MMonCa, available for diffusion of dopants in crystalline materials and simulation of epitaxial gr…☆35Oct 21, 2025Updated 9 months ago
- Input files for ASE-MC manuscript☆33Jul 13, 2026Updated last week
- Band structure unfolding made easy!☆67Jul 6, 2026Updated 2 weeks ago
- ☆24May 21, 2025Updated last year
- Building MD simulations for polymer electrolyte system☆14Oct 6, 2025Updated 9 months ago
- A kinetic Monte Carlo Python/C++ library.☆141Apr 2, 2024Updated 2 years ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆15Jan 31, 2025Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆122Jul 2, 2026Updated 3 weeks 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.
- Point symmetry analysis tool for theoretical chemistry objects☆22Jul 3, 2026Updated 3 weeks ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.☆18Jan 7, 2026Updated 6 months ago
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆20Jun 10, 2026Updated last month
- Terminal based crystal structure viewer☆15Jun 19, 2026Updated last month
- SPPARKS Kinetic and Metropolis Monte Carlo simulator☆92Oct 14, 2025Updated 9 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆394Feb 19, 2026Updated 5 months ago
- The ERSN-OpenMC-Py is a graphical user interface specifically designed to streamline the use of the OpenMC code. It provides a user-frie…☆11Feb 24, 2024Updated 2 years ago
- Pymatgen Core☆21Updated this week
- 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.
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆69Apr 26, 2026Updated 3 months ago
- MACE_Osaka24 models☆29Apr 15, 2026Updated 3 months ago
- Generative framework for crystal structure prediction and de novo generation of inorganic crystals.☆52Jun 30, 2026Updated 3 weeks ago
- AuRaCh - Automated Radiation Chemistry Simulations☆13Mar 7, 2025Updated last year
- Script for generate a 2D geometry based on a Voronoi diagram in COMSOL with Livelink for MATLAB☆19Apr 5, 2022Updated 4 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆105Jul 2, 2026Updated 3 weeks ago
- Code and examples to compute IR spectra from normal mode analysis☆15Jul 28, 2022Updated 3 years ago