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13 search results found

Deepmd Kit ⭐ 1,303

A deep learning package for many-body potential energy representation and molecular dynamics

NequIP is a code for building E(3)-equivariant interatomic potentials

Allegro ⭐ 169

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

RadonPy is a Python library to automate physical property calculations for polymer informatics.

Litmatter ⭐ 55

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

UF3: a python library for generating ultra-fast interatomic potentials

Unsupervised learning of atomic scale dynamics from molecular dynamics.

A software for automating materials science computations

Polymer Molecular Dynamics ⭐ 21

Perform high-throughput polymer molecular dynamics simulations with ease

Freud Examples ⭐ 13

Examples for the freud library.

Scripts to prepare and analyze molecular dynamics simulations

Unsupervised landmark analysis for jump detection in molecular dynamics simulations.

Mdproptools ⭐ 5

A Python package for LAMMPS analysis tools

Related Searches

Python Molecular Dynamics (230)

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1-13 of 13 search results

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