stfc / aiida-mlipLinks
machine learning interatomic potentials aiida plugin
☆16Updated this week
Alternatives and similar repositories for aiida-mlip
Users that are interested in aiida-mlip are comparing it to the libraries listed below
Sorting:
- ☆69Updated 2 years ago
- zeo++ fork of the LSMO☆20Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆12Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆29Updated 7 months ago
- LAMMPS plugin for AiiDA☆26Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- Python package to analyse the structural dynamics of perovskites☆45Updated 2 months ago
- Tool for finding atomic environments in crystal structures☆22Updated 5 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 …☆17Updated last year
- A simple walkthrough and template for NEB runs on VASP.☆18Updated 3 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Tools for machine learnt interatomic potentials☆39Updated this week
- Alchemical machine learning interatomic potentials☆31Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last month
- A collection of files related to machine learning force fields☆22Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Create atomistic structures with ASE, rdkit and packmol☆15Updated this week
- Gromacs Topology Files for common Ionic Liquids☆22Updated 11 months ago
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated last month
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆41Updated 2 weeks ago
- Tracking citations of atomistic simulation engines☆26Updated this week