Charge equilibration method for crystal structures
☆17Dec 16, 2022Updated 3 years ago
Alternatives and similar repositories for EQeq
Users that are interested in EQeq are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated 11 months ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆18Feb 21, 2024Updated 2 years ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆19Apr 28, 2026Updated 3 months ago
- Basic sanity checks for MOFs.☆34Jul 6, 2026Updated last month
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 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
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 2 years ago
- 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 graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Aug 26, 2025Updated 11 months ago
- This software is a general purpose classical simulation package. Online documentation available at:☆102Aug 3, 2026Updated 2 weeks ago
- ☆15Jul 22, 2026Updated 3 weeks ago
- Python library for the construction of porous materials using topology and building blocks.☆91Aug 9, 2026Updated last week
- A tool collection of the Computational Materials Chemistry group at the Ruhr-University Bochum☆16Jan 28, 2026Updated 6 months ago
- 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☆25Nov 21, 2024Updated last year
- ☆25Mar 8, 2023Updated 3 years ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆98Updated this week
- Python interface for the zeo++ package☆18Jun 25, 2026Updated last month
- PSA simulation code☆21Jan 27, 2023Updated 3 years ago
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆27Sep 13, 2021Updated 4 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆25Aug 3, 2026Updated 2 weeks ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆16Jul 6, 2023Updated 3 years ago
- Text mining synthesis information in metal organic framework☆13Aug 25, 2021Updated 4 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.
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- ☆34Jul 25, 2025Updated last year
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆170May 24, 2023Updated 3 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated last month
- 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 package for performing Widom insertion simulations to calculate gas adsorption properties in porous materials☆19Sep 22, 2025Updated 10 months ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆45Dec 17, 2025Updated 8 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆66Aug 11, 2026Updated last week
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆22Mar 20, 2022Updated 4 years ago
- 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.
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 10 months ago
- [UNMAINTAINED] Lammps data file creation☆28May 28, 2018Updated 8 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆19Mar 27, 2025Updated last year
- Heat capacity predictor for porous materials☆15Jun 13, 2024Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 2 years ago
- A julia package for the manipulation of crystal net representations and topology☆55May 1, 2026Updated 3 months ago
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago