BlauGroup / RNMC
☆17Updated 2 months ago
Alternatives and similar repositories for RNMC:
Users that are interested in RNMC are comparing it to the libraries listed below
- This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.☆12Updated 8 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆40Updated last week
- ☆22Updated 3 months ago
- updated constant potential plugin for LAMMPS☆38Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆22Updated last week
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆17Updated 4 years ago
- ☆66Updated last year
- Python package to analyse the structural dynamics of perovskites☆40Updated 2 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆31Updated 10 months ago
- Active Learning for Machine Learning Potentials☆50Updated 9 months ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆23Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆33Updated last month
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆45Updated last month
- Crystal graph attention neural networks for materials prediction☆27Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆27Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated last week
- ☆31Updated last month
- Tight Binding Machine Learning Toolkit☆35Updated 3 weeks ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆12Updated 7 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 8 months ago
- LAMMPS plugin for AiiDA☆25Updated last week
- Defect analysis modules for pymatgen☆47Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆70Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated 2 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆38Updated 4 months ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆22Updated last month
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆33Updated last year