{"id":18986198,"url":"https://github.com/simongravelle/gomc-inputs","last_synced_at":"2025-04-19T20:38:17.906Z","repository":{"id":250502700,"uuid":"834566780","full_name":"simongravelle/GOMC-inputs","owner":"simongravelle","description":"Input script for Monte Carlo (GCMC) simulations","archived":false,"fork":false,"pushed_at":"2024-09-05T20:25:20.000Z","size":13492,"stargazers_count":17,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"main","last_synced_at":"2025-03-29T13:06:28.155Z","etag":null,"topics":["adsorption","grand-canonical-monte-carlo","inputs","lammps","microporous","monte-carlo-simulation"],"latest_commit_sha":null,"homepage":"https://gomc-wsu.org","language":"Jupyter Notebook","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"gpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/simongravelle.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2024-07-27T16:56:22.000Z","updated_at":"2025-03-14T02:05:08.000Z","dependencies_parsed_at":"2024-07-30T00:23:21.947Z","dependency_job_id":"2d405465-a067-49be-8b96-597c55365176","html_url":"https://github.com/simongravelle/GOMC-inputs","commit_stats":null,"previous_names":["simongravelle/gomc-inputs"],"tags_count":1,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/simongravelle%2FGOMC-inputs","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/simongravelle%2FGOMC-inputs/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/simongravelle%2FGOMC-inputs/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/simongravelle%2FGOMC-inputs/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/simongravelle","download_url":"https://codeload.github.com/simongravelle/GOMC-inputs/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":249795193,"owners_count":21326776,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["adsorption","grand-canonical-monte-carlo","inputs","lammps","microporous","monte-carlo-simulation"],"created_at":"2024-11-08T16:30:41.721Z","updated_at":"2025-04-19T20:38:17.889Z","avatar_url":"https://github.com/simongravelle.png","language":"Jupyter Notebook","funding_links":[],"categories":[],"sub_categories":[],"readme":"[![DOI](https://zenodo.org/badge/834566780.svg)](https://zenodo.org/doi/10.5281/zenodo.13341456)\n[![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)\n\n# GOMC Optimized Monte Carlo files\n\nThis repository contains input files for the [GOMC](https://github.com/GOMC-WSU)\nOptimized Monte Carlo code. All the inputs are for Monte Carlo simulations performed\nin the Grand Canonical ensemble (GCMC).\n\n## Systems\n\nThe systems are either bulk CO2, bulk water, or adsorbed molecules in MFI Zeolite.\nThe CO2 and MFI scripts were taken from the main repository of GOMC.\n\n![CO2-H2O-MFI](micro-pores/CO2-H2O-MFI/vmd/system.png#gh-light-mode-only)\n![CO2-H2O-MFI](micro-pores/CO2-H2O-MFI/vmd/system-dm.png#gh-dark-mode-only)\n\nFigure: CO2 (gray and green) and H2O (white and red) adsorbed in a MFI Zeolite (red and yellow).\n\n# CO2/H2O adsorption in MFI porous material\n\nThe CO2 model is a rigid model from\n[Harris and Yung, J. Phys. Chem., 99 1995](https://pubs.acs.org/doi/10.1021/j100031a034),\nthe water model is TIP4P-2005, and the temperature is 300 K. \n\n![CO2-H2O-MFI](micro-pores/CO2-H2O-MFI/CO2-H2O.png#gh-light-mode-only)\n![CO2-H2O-MFI](micro-pores/CO2-H2O-MFI/CO2-H2O-dm.png#gh-dark-mode-only)\n\n# CO2 adsorption in MFI porous material (with LAMMPS comparison)\n\nThe CO2 model is a rigid model from\n[Harris and Yung, J. Phys. Chem., 99 1995](https://pubs.acs.org/doi/10.1021/j100031a034),\nand the temperature is 300 K. \n\n![CO2-MFI](micro-pores/CO2-MFI/CO2-MFI.png#gh-light-mode-only)\n![CO2-MFI](micro-pores/CO2-MFI/CO2-MFI-dm.png#gh-dark-mode-only)\n\n![CO2-MFI](micro-pores/CO2-MFI/CO2-MFI-performance.png#gh-light-mode-only)\n![CO2-MFI](micro-pores/CO2-MFI/CO2-MFI-performance-dm.png#gh-dark-mode-only)\n\n# Pure CO2 (with LAMMPS comparison)\n\nThe CO2 model is a rigid model from\n[Harris and Yung, J. Phys. Chem., 99 1995](https://pubs.acs.org/doi/10.1021/j100031a034),\nand the temperature is 300 K.\n\n![CO2](bulk-phases/CO2/CO2.png#gh-light-mode-only)\n![CO2](bulk-phases/CO2/CO2-dm.png#gh-dark-mode-only)\n\n## Comparing the performance between LAMMPS and GOMC\n\nBoth LAMMPS and GOMC simulations were performed using 8 CPU cores,\nin the absence of GPU optimizing. Here the number of GCMC move attempts\n(successful or not) per minute are compared.\n\nLAMMPS scripts are also provided here, and results from both LAMMPS\nand GOMC are compared on the same graph. If you are new to LAMMPS, please\nvisit [this website](lammpstutorials.github.io)\n\n![CO2](bulk-phases/CO2/CO2-performance.png#gh-light-mode-only)\n![CO2](bulk-phases/CO2/CO2-performance-dm.png#gh-dark-mode-only)\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsimongravelle%2Fgomc-inputs","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fsimongravelle%2Fgomc-inputs","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsimongravelle%2Fgomc-inputs/lists"}