automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
☆170May 24, 2023Updated 3 years ago
Alternatives and similar repositories for lammps_interface
Users that are interested in lammps_interface 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
- Basic sanity checks for MOFs.☆34Jul 6, 2026Updated last month
- [UNMAINTAINED] Lammps data file creation☆28May 28, 2018Updated 8 years ago
- Classical molecular simulation code☆174Jul 13, 2024Updated 2 years ago
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆19Jun 29, 2017Updated 9 years ago
- ☆18Feb 1, 2023Updated 3 years ago
- Python library for the construction of porous materials using topology and building blocks.☆91Aug 9, 2026Updated 3 weeks ago
- ☆25Mar 8, 2023Updated 3 years ago
- Gromacs to Lammps simulation converter☆95Dec 9, 2023Updated 2 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- A workflow to create computation-ready metal-organic framework database.☆41Aug 14, 2026Updated 2 weeks ago
- Python library for generation of MOFs, COFs, Zeolites...☆38Aug 21, 2026Updated last week
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 6 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.
- 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
- A tool collection of the Computational Materials Chemistry group at the Ruhr-University Bochum☆16Jan 28, 2026Updated 7 months ago
- ☆72Apr 7, 2021Updated 5 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆102Updated this week
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 2 years ago
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- ☆116Oct 13, 2022Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆66Aug 11, 2026Updated 2 weeks ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 3 years 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.
- 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 week
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆27Sep 13, 2021Updated 4 years ago
- Ideal Adsorbed Solution Theory☆66Jul 11, 2021Updated 5 years ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated 2 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆164Nov 15, 2025Updated 9 months ago
- A Reinforcement Framework for Inverse Design of MOFs☆38Aug 7, 2024Updated 2 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆30May 30, 2026Updated 3 months 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.
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 4 years ago
- CoRE-MOF as a Python package☆25Nov 21, 2024Updated last year
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆322Nov 17, 2025Updated 9 months ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆19Apr 28, 2026Updated 4 months ago
- Generate data file for lammps using force field and a POSCAR (VASP) like input file.☆20Feb 19, 2016Updated 10 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆34Jul 28, 2025Updated last year
- Convert PDB files to LAMMPS data and force field files.☆20Oct 9, 2017Updated 8 years ago