For the conversion of crystal systems (as cifs) to LAMMPS inputs
☆27Sep 13, 2021Updated 4 years ago
Alternatives and similar repositories for cif2lammps
Users that are interested in cif2lammps are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Charge equilibration method for crystal structures☆17Dec 16, 2022Updated 3 years ago
- Licensed under Academic Non-Commercial Share-Alike License☆20Sep 3, 2025Updated 10 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 …☆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
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- 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.
- ☆25Mar 8, 2023Updated 3 years ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆22Jun 21, 2023Updated 3 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Updated this week
- Design of metal-organic frameworks using deep dreaming approaches☆21Dec 2, 2025Updated 7 months ago
- A Vectorized Implementation of the Tersoff Potential for the LAMMPS Molecular Dynamics Software☆13Nov 14, 2017Updated 8 years ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆92Jun 28, 2026Updated last week
- ☆26Apr 4, 2024Updated 2 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆164Nov 15, 2025Updated 7 months ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆169May 24, 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.
- A julia package for the manipulation of crystal net representations and topology☆56May 1, 2026Updated 2 months ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆12Feb 27, 2026Updated 4 months ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆19Apr 28, 2026Updated 2 months ago
- This software is a general purpose classical simulation package. Online documentation available at:☆102Updated this week
- On-the-fly calculation of Transport Properties☆30Jun 19, 2023Updated 3 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials…☆22Jan 21, 2021Updated 5 years ago
- The MOF website for property prediction and community engagement.☆39Oct 24, 2025Updated 8 months ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆14Nov 15, 2023Updated 2 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.
- [UNMAINTAINED] Lammps data file creation☆28May 28, 2018Updated 8 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆43Jun 29, 2026Updated last week
- ☆73Apr 7, 2021Updated 5 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆70Dec 7, 2025Updated 7 months ago
- Split a MOF into its building blocks.☆25Dec 24, 2022Updated 3 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆25Apr 9, 2026Updated 3 months ago
- ☆71Mar 13, 2024Updated 2 years ago
- Repository for the bicrystal simulations in LAMMPS used to study GB-Dislocation interaction in FCC and BCC metals☆20Feb 13, 2017Updated 9 years ago
- ☆13Jan 10, 2023Updated 3 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.
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 2 years ago
- UW CHEME 375 and applications in CHEME 310, 326. Chemical engineering scientific computing and numerical methods. Topics include curve fi…☆16Jun 3, 2023Updated 3 years ago
- ☆16Dec 17, 2024Updated last year
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years ago
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Oct 7, 2017Updated 8 years ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆16Jul 6, 2023Updated 3 years ago
- Examples demonstrating how to reproduce the results in the paper.☆72Nov 6, 2024Updated last year