rytheranderson / cif2lammpsLinks
For the conversion of crystal systems (as cifs) to LAMMPS inputs
☆24Updated 4 years ago
Alternatives and similar repositories for cif2lammps
Users that are interested in cif2lammps are comparing it to the libraries listed below
Sorting:
- zeo++ fork of the LSMO☆18Updated 2 years ago
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated 2 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆57Updated last month
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year
- ☆45Updated 3 weeks ago
- A Python library and command line interface for automated free energy calculations☆82Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- ☆45Updated 5 years ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- ☆30Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 6 months ago
- Python package to analyse the structural dynamics of perovskites☆44Updated last month
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- An ecosystem for digital reticular chemistry☆49Updated last year
- Split a MOF into its building blocks.☆23Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆22Updated last month
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆94Updated 2 weeks ago
- ☆18Updated 8 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- MCMC-based algorithm for sampling surface reconstructions☆36Updated 5 months ago
- ☆18Updated 4 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 7 months ago
- Active Learning for Machine Learning Potentials☆58Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week