Attractive metal-metal bonding occurs in a variety of molecules made of metallic atoms such as Iridium (Ir). These molecules ...

This repository includes scripts to perform small molecule geometry benchmarks to validate espaloma-0.3. This repository is part of espaloma-0.3.0-manuscript. Following directories contains the ...

This repository provides the source code for the ICLR'23 paper Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, with the following ...

Molecular dynamics is a method that uses Newton ... architecture and incorporates a many-body description of the geometry of molecular structures. The resulting models are interpretable and ...

A substance that contains polar covalent bonds may not be overall polar. This is due to the shape of the molecule. Water molecules are polar molecules. Both of the bonds inside the molecule are ...