rytheranderson / cif2lammpsLinks
For the conversion of crystal systems (as cifs) to LAMMPS inputs
☆27Updated 4 years ago
Alternatives and similar repositories for cif2lammps
Users that are interested in cif2lammps are comparing it to the libraries listed below
Sorting:
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆45Updated 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
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- zeo++ fork of the LSMO☆22Updated 3 years ago
- A Python library and command line interface for automated free energy calculations☆86Updated last month
- ☆46Updated 5 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 3 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- Active Learning for Machine Learning Potentials☆63Updated 2 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- ☆73Updated 2 years ago
- ☆51Updated 2 weeks ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Updated 2 years ago
- Charge equilibration method for crystal structures☆16Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆28Updated 6 months ago
- ☆30Updated 3 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated this week
- updated constant potential plugin for LAMMPS☆39Updated 3 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆14Updated 6 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆48Updated this week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated last month
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 3 months ago
- This software is a general purpose classical simulation package. Online documentation available at:☆86Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆44Updated last week