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Open Sustainable Technology

https://github.com/hsulab/gdpy

Generating Deep Potential with Python
ase automation lammps machine-learning-potential molecular-dynamics monte-carlo
Added: over 1 year ago - Last Synced: 11 months ago - Created: April 06, 2021

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Python
  • Commits: 1391
  • Committers: 1
  • Issues: 1
  • Pull Requests: 1
  • Owner: hsulab
  • Stars: 49
  • Forks: 7
  • Packages: 1
  • Downloads: 58
https://github.com/seatonullberg/velvet

[WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility
atomistic-simulation-engine chemistry computational-chemistry materials-science molecular-dynamics physics simulation
Added: over 1 year ago - Last Synced: 11 months ago - Created: July 18, 2020

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Rust
  • Commits: 244
  • Committers: 1
  • Issues: 6
  • Pull Requests: 9
  • Owner: seatonullberg
  • Stars: 10
  • Forks: 2
  • Packages: 5
  • Downloads: 12,714
https://github.com/zincware/mdsuite

A post-processing engine for particle simulations
hdf5 molecular-dynamics particle-simulation python tensorflow
Added: over 1 year ago - Last Synced: 11 months ago - Created: June 01, 2020

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Python
  • Commits: 1353
  • Committers: 19
  • Issues: 41
  • Pull Requests: 69
  • Owner: zincware
  • Stars: 36
  • Forks: 7
  • Packages: 1
  • Downloads: 13
https://github.com/jorisparet/partycls

Unsupervised learning of structure in systems of interacting particles.
clustering machine-learning molecular-dynamics physics python
Added: over 1 year ago - Last Synced: 11 months ago - Created: June 13, 2021

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Python
  • Commits: 491
  • Committers: 4
  • Issues: 10
  • Pull Requests: 1
  • Owner: jorisparet
  • Stars: 11
  • Forks: 5
  • Packages: 1
  • Downloads: 21
https://github.com/dwhswenson/contact_map

Contact map analysis for biomolecules; based on MDTraj
biochemistry bioinformatics computational-biology molecular-dynamics protein-ligand-interactions protein-protein-interaction
Added: over 1 year ago - Last Synced: 11 months ago - Created: February 08, 2017

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Python
  • Commits: 483
  • Committers: 4
  • Issues: 28
  • Pull Requests: 80
  • Owner: dwhswenson
  • Stars: 38
  • Forks: 15
  • Packages: 2
  • Downloads: 98