https://github.com/aiqm/aimnet
Atoms In Molecules Neural Network Potential
Science Score: 13.0%
This score indicates how likely this project is to be science-related based on various indicators:
-
○CITATION.cff file
-
○codemeta.json file
-
○.zenodo.json file
-
✓DOI references
Found 1 DOI reference(s) in README -
○Academic publication links
-
○Academic email domains
-
○Institutional organization owner
-
○JOSS paper metadata
-
○Scientific vocabulary similarity
Low similarity (4.1%) to scientific vocabulary
Keywords
chemistry
deep-learning
molecular-dynamics
molecular-modeling
molecular-simulation
neural-network
quantum-chemistry
quantum-mechanics
Last synced: 10 months ago
·
JSON representation
Repository
Atoms In Molecules Neural Network Potential
Basic Info
Statistics
- Stars: 77
- Watchers: 10
- Forks: 23
- Open Issues: 5
- Releases: 0
Topics
chemistry
deep-learning
molecular-dynamics
molecular-modeling
molecular-simulation
neural-network
quantum-chemistry
quantum-mechanics
Created over 7 years ago
· Last pushed over 6 years ago
Metadata Files
Readme
License
README.md
AIMNet - Atoms In Molecules Neural Network Potential
This repository contains reference AIMNet implementation along with some examples and menchmarks
Requirements
- pytorch-1.1
- numpy
- pyyaml
- ase
- nglview (for demos)
Citation
Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network
Roman Zubatyuk, Justin S. Smith, Jerzy Leszczynski, Olexandr Isayev Science Advances 2019: Vol. 5, no. 8, eaav6490 DOI: 10.1126/sciadv.aav6490
Owner
- Name: AIQM
- Login: aiqm
- Kind: organization
- Repositories: 5
- Profile: https://github.com/aiqm
Open Consortium for AI in Quantum Chemistry
GitHub Events
Total
- Watch event: 8
- Fork event: 1
Last Year
- Watch event: 8
- Fork event: 1
Issues and Pull Requests
Last synced: 10 months ago
All Time
- Total issues: 4
- Total pull requests: 2
- Average time to close issues: N/A
- Average time to close pull requests: 4 minutes
- Total issue authors: 4
- Total pull request authors: 2
- Average comments per issue: 0.5
- Average comments per pull request: 0.0
- Merged pull requests: 1
- Bot issues: 0
- Bot pull requests: 1
Past Year
- Issues: 0
- Pull requests: 0
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Issue authors: 0
- Pull request authors: 0
- Average comments per issue: 0
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- alohith (1)
- totocotonio1 (1)
- ghutchis (1)
- atom-moyer (1)
Pull Request Authors
- atom-moyer (1)
- imgbot[bot] (1)