pypi.org "neural-network-potentials" keyword
mlip-arena 0.2.0
Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond error-b...8 versions - Latest release: 7 months ago - 77 downloads last month - 109 stars on GitHub - 1 maintainer
auto3d 3.2.3
Generating Low-energy 3D Conformers from SMILES/SDF47 versions - Latest release: 15 days ago - 1 dependent repositories - 230 downloads last month - 196 stars on GitHub - 2 maintainers
neural-optimiser 0.0.12
Batched optimisation algorithms for neural network potential driven molecular dynamics.11 versions - Latest release: 11 months ago - 58 downloads last month - 17 stars on GitHub - 1 maintainer
Related Keywords
molecular-dynamics
2
molecular-optimization
1
torch-geometric
1
chemistry
1
conformer-generation
1
cheminformatics
1
drug-discovery
1
pytorch
1
machine-learning-interatomic-potentials
1
huggingface
1
deep-learning
1
graph-neural-networks
1
benchmark
1
benchmark-framework
1
interatomic-potentials
1
machine-learning
1
machine-learning-potentials
1
materials
1
molecules
1
quantum-chemistry
1