simongravelle / GOMC-inputsLinks
Input script for Monte Carlo (GCMC) simulations
☆19Updated 11 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:
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆17Updated last year
- Python interface for Enhanced Monte Carlo (EMC)☆20Updated this week
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Updated 5 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆27Updated 2 weeks 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
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- ☆26Updated last week
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆14Updated last year
- ☆45Updated 5 years ago
- Tracking citations of atomistic simulation engines☆23Updated 2 weeks ago
- Interactive tutorials for the PIMD Massive Open Online Course☆23Updated 2 years ago
- ☆18Updated 4 years ago
- ☆39Updated 7 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated last week
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated last month
- 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 simulation recipes for the atomic-scale modeling of materials and molecules☆28Updated last week
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- 2017-09-26 Linux source.☆14Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- Create atomistic structures with ASE, rdkit and packmol☆15Updated last week
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 5 years ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Updated 9 months ago
- ☆23Updated 2 years ago
- ☆17Updated 4 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆14Updated 8 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆11Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆24Updated 2 years ago
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆11Updated 3 weeks ago