simongravelle / GOMC-inputsLinks
Input script for Monte Carlo (GCMC) simulations
☆19Updated 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:
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Updated 10 months ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- ☆26Updated this week
- A program to automatically generate volcano plots for catalysis.☆15Updated 9 months ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- Quick tools for materials chemistry☆19Updated last year
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 3 years ago
- ☆18Updated 4 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆17Updated last year
- Python interface for Enhanced Monte Carlo (EMC)☆20Updated 3 weeks ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆43Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆11Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 5 months ago
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆12Updated 2 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 9 months ago
- ☆45Updated 5 years ago
- Reproduction of CGCNN for predicting material properties☆23Updated 2 weeks ago
- LAMMPS tutorials for both beginners and advanced users: the article☆27Updated last month
- Tracking citations of atomistic simulation engines☆24Updated this week
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 5 years ago
- ☆21Updated last year
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated 3 months ago
- 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 7 years ago
- ☆34Updated 10 months ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated last month
- ☆39Updated 8 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆28Updated last week