simongravelle / GOMC-inputsLinks
Input script for Monte Carlo (GCMC) simulations
☆18Updated 9 months ago
Alternatives and similar repositories for GOMC-inputs
Users that are interested in GOMC-inputs are comparing it to the libraries listed below
Sorting:
- LAMMPS tutorials for both beginners and advanced users: the article☆23Updated last week
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆16Updated 10 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated 2 months ago
- ☆17Updated 4 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- ☆22Updated 2 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆19Updated 4 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- Create atomistic structures with ASE, rdkit and packmol☆12Updated 2 weeks ago
- ☆26Updated 2 weeks ago
- ☆25Updated 7 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆10Updated last year
- Random symmetric initialization of crystals☆21Updated 7 years ago
- Tools for machine learnt interatomic potentials☆29Updated this week
- ☆34Updated 5 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated this week
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- ☆25Updated 2 weeks ago
- Quick tools for materials chemistry☆17Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- ☆33Updated 8 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Alchemical machine learning interatomic potentials☆29Updated 7 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated this week
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- A collection of files related to machine learning force fields☆21Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆23Updated this week