Projects

Updated 11 months ago

foyer • Rank 14.7 • Science 77%

A package for atom-typing as well as applying and disseminating forcefields

atom-typing disseminating-forcefields force-field foyer molecular-dynamics molecular-simulation python

Updated 11 months ago

torchani • Rank 17.2 • Science 59%

Accurate Neural Network Potential on PyTorch

deep-learning force-field molecular-simulation neural-network quantum-chemistry quantum-mechanics

Updated 11 months ago

xtb • Rank 12.8 • Science 57%

Semiempirical Extended Tight-Binding Program Package

atomistic-simulations computational-chemistry force-field quantum-chemistry tight-binding

Updated 10 months ago

tensormol • Rank 10.2 • Science 33%

Tensorflow + Molecules = TensorMol

chemistry force-field machine-learning meta-dynamics molecular-dynamics molecular-simulation molecules monte-carlo neural-network simulation tensorflow

Updated 10 months ago

gaml • Rank 6.0 • Science 33%

Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.

chemistry force-field machine-learning solvent

Updated 11 months ago

ferminet-force • Science 65%

Calculating Force in FermiNet

ferminet force-field jax neural-network quantum-monte-carlo

Updated 10 months ago

https://github.com/paduagroup/fftool • Science 36%

Tool to build force field input files for molecular simulation

force-field lammps molecular-dynamics packmol

ecosyste.ms

Data

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Indexes

Applications

Experiments

Open Source Science

foyer • Rank 14.7 • Science 77%

torchani • Rank 17.2 • Science 59%

xtb • Rank 12.8 • Science 57%

tensormol • Rank 10.2 • Science 33%

gaml • Rank 6.0 • Science 33%

ferminet-force • Science 65%

https://github.com/paduagroup/fftool • Science 36%