simongravelle / GOMC-inputsLinks
Input script for Monte Carlo (GCMC) simulations
☆20Updated last year
Alternatives and similar repositories for GOMC-inputs
Users that are interested in GOMC-inputs are comparing it to the libraries listed below
Sorting:
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆19Updated last year
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated 3 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 5 years ago
- A program to automatically generate volcano plots for catalysis.☆15Updated 10 months ago
- ☆26Updated last week
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Updated 8 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Quick tools for materials chemistry☆19Updated last year
- ☆34Updated last year
- ☆39Updated 9 months ago
- DFT dataset and machine learning models for high entropy alloys☆17Updated last year
- ☆24Updated 2 years ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated 2 weeks ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Updated 11 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 11 months ago
- ☆26Updated 11 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆11Updated last year
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated 2 weeks ago
- New version of dft-book for Quantum Espresso☆46Updated 5 years ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- A Set of Tutorials for the LAMMPS Simulation Package☆35Updated 3 weeks ago
- A software for automating materials science computations☆33Updated this week
- Reproduction of CGCNN for predicting material properties☆23Updated 3 weeks ago
- ☆12Updated 5 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year