kul-group / MAZE-sim
This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate the calculations required to determine their properties.
☆19Updated 2 years ago
Alternatives and similar repositories for MAZE-sim:
Users that are interested in MAZE-sim are comparing it to the libraries listed below
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated 11 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆25Updated last month
- zeo++ fork of the LSMO☆13Updated 2 years ago
- ☆10Updated 5 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- ☆19Updated 2 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Heat capacity predictor for porous materials☆12Updated 10 months ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated 4 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- ☆16Updated last month
- Wyckoff Inorganic Crystal Generator Framework☆21Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆37Updated 2 weeks ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 10 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆21Updated last year
- This GitHub repository contains additional information supporting published manuscripts☆17Updated 7 months ago
- ASE interface for fully constant potential with VASP☆32Updated 6 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆32Updated 3 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated last month
- Zeolite Simulation Environment☆20Updated 10 months ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- CmuMD implementation for PLUMED2☆16Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Tool for finding atomic environments in crystal structures☆21Updated 9 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Charge equilibration method for crystal structures☆12Updated 2 years ago
- High-throughput DFT of MOFs using ASE/VASP☆28Updated last year
- ☆38Updated 6 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆37Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated last week