phast

phast Python package structure:

• phast.embedding Physics-based embedding of atomic graphs, notably phast.embedding.PhysEmbedding

• phast.graph_rewiring OC20-specific graph rewiring functions, notably phast.graph_rewiring.remove_tag0_nodes()

To use phast.graph_rewiring, you must install PyTorch Geometric.

Submodules

• phast.embedding
• phast.graph_rewiring
• phast.utils