dynsight

github.com/gmpavanlab/dynsight
Active11updated 2 months ago
Python
MIT

dynsight is an open Python platform designed to streamline the extraction and analysis of time-series data from simulation or experimentally resolved trajectories of complex many-body systems.

Sourced from

  • GitHub — github.com/gmpavanlab/dynsight

Related resources

Another list focuses on Python stuff related to Chemistry.

Idle1.4K1 year ago
NOASSERTION

E(3)-equivariant neural network interatomic potentials achieving DFT accuracy with up to 1000× less training data than invariant models, foundational architecture behind MACE and Allegro (Harvard, MIT, Nature Communications 2022)

Active9691 month ago
Python
MIT

A Python package for protein dynamics analysis

Active5581 month ago
Python
NOASSERTION

Highly scalable equivariant deep learning interatomic potentials enabling million-atom molecular dynamics simulations with ab initio accuracy, building on E(3)-equivariant architectures for large-scale atomistic modeling (mir-group, MIT License, 480+ stars)

Active5055 months ago
Python
MIT

High-performance molecular simulation toolkit

Active2K1 month ago
C++

Molecular dynamics analysis

Active1.7K1 month ago
Python
NOASSERTION