A repository to hold forcefields for molecular mechanics calculations with RASPA
☆20Mar 27, 2025Updated last year
Alternatives and similar repositories for ForceFields
Users that are interested in ForceFields 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 fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆35Jul 28, 2025Updated last year
- Modification of RASPA2 code for GC-TMMC simulations☆14Apr 18, 2024Updated 2 years ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- GPU Monte Carlo Simulation Code with a taste of RASPA☆101Oct 23, 2026Updated last week
- This software is a general purpose classical simulation package. Online documentation available at:☆107Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- 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
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆23Nov 13, 2021Updated 4 years ago
- A workflow to create computation-ready metal-organic framework database.☆44Oct 9, 2026Updated 3 weeks ago
- ASE calculator for RASPA2☆12Feb 1, 2025Updated last year
- ☆13Jul 17, 2026Updated 3 months ago
- ☆73Apr 7, 2021Updated 5 years ago
- Active learning of GNN partial charge predictors for MOFs☆11Apr 17, 2024Updated 2 years ago
- ☆43Jan 17, 2025Updated last year
- ☆35Jul 25, 2025Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- 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
- Simulates molecular adsorption and diffusion on nanoporous materials.☆19Apr 28, 2026Updated 6 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆13Dec 4, 2023Updated 2 years ago
- A Python package for performing Widom insertion simulations to calculate gas adsorption properties in porous materials☆19Sep 22, 2025Updated last year
- A Python package to run adsorption simulation in nanoporous materials using Machine Learning Potentials and other methods powered by ASE☆24Updated this week
- CoRE-MOF as a Python package☆26Nov 21, 2024Updated last year
- Universal Transfer Learning in Porous Materials, including MOFs.☆127May 23, 2026Updated 5 months ago
- A python package to deconstruct MOFs, COFs or Cages into building units, compute porosity, remove unbound guests and compute cheminfomati…☆26Oct 5, 2026Updated 3 weeks ago
- Python library for the construction of porous materials using topology and building blocks.☆95Aug 9, 2026Updated 2 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 3 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 3 years ago
- ☆16Dec 24, 2025Updated 10 months ago
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- Classical molecular simulation code☆182Jul 13, 2024Updated 2 years ago
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆48Oct 14, 2026Updated 2 weeks ago
- PSA simulation code☆23Jan 27, 2023Updated 3 years ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Aug 26, 2025Updated last year
- 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.
- Python interface for the zeo++ package☆19Jun 25, 2026Updated 4 months ago
- The MOF website for property prediction and community engagement.☆43Oct 24, 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
- BET Surface Identification - a program that fully implements the rouquerol criteria☆17Jul 6, 2023Updated 3 years ago
- ☆16Sep 11, 2026Updated last month
- ☆25Mar 8, 2023Updated 3 years ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆27Sep 1, 2026Updated last month