A tool collection of the Computational Materials Chemistry group at the Ruhr-University Bochum
☆16Jan 28, 2026Updated 7 months ago
Alternatives and similar repositories for cmc-tools
Users that are interested in cmc-tools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- This GitHub repository contains additional information supporting published manuscripts☆21Sep 9, 2024Updated 2 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated 2 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆34Jul 28, 2025Updated last year
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Simulates molecular adsorption and diffusion on nanoporous materials.☆19Apr 28, 2026Updated 4 months ago
- ☆25Mar 8, 2023Updated 3 years ago
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 4 years ago
- Modification of RASPA2 code for GC-TMMC simulations☆14Apr 18, 2024Updated 2 years ago
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆66Aug 11, 2026Updated last month
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆171May 24, 2023Updated 3 years ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 4 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Python interface for the zeo++ package☆19Jun 25, 2026Updated 2 months ago
- CmuMD implementation for PLUMED2☆24Aug 4, 2023Updated 3 years ago
- ☆15Nov 13, 2022Updated 3 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆63Dec 29, 2023Updated 2 years ago
- A Python package to run adsorption simulation in nanoporous materials using Machine Learning Potentials and other methods powered by ASE☆22Sep 10, 2026Updated last week
- 适用于多孔材料吸附性质模拟软件——RASPA的脚本工具集合，可用于并行计算等温线、高通量模拟，zeo++参数自动化计算、批量结果分析等。A collection of scripting tools for RASPA, which can be used for para…☆58Apr 1, 2025Updated last year
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆30May 8, 2025Updated last year
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆15Jul 15, 2020Updated 6 years ago
- iRASPA for linux☆37Aug 18, 2026Updated last month
- 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.
- CoRE-MOF as a Python package☆26Nov 21, 2024Updated last year
- ☆34Jul 25, 2025Updated last year
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 3 years ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆17Jul 6, 2023Updated 3 years ago
- ☆43Jan 17, 2025Updated last year
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆12Nov 22, 2024Updated last year
- A python package to analyze Molecular Dynamics (MD) trajectories of amorphous Metal-Organic Frameworks (MOFs).☆13Aug 29, 2023Updated 3 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 3 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- A python package to deconstruct MOFs, COFs or Cages into building units, compute porosity, remove unbound guests and compute cheminfomati…☆25Sep 5, 2026Updated 2 weeks ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆55Oct 22, 2023Updated 2 years ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆100Aug 17, 2026Updated last month
- This software is a general purpose classical simulation package. Online documentation available at:☆103Updated this week
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆16Oct 25, 2022Updated 3 years ago
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆20Updated this week