Orion Cohen

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icon company https://www.radical-ai.com/ icon location Active in computational materials discovery. Invested in open source and open science.

Results 12 issues of Orion Cohen

Expose properties from model other than forces and energies?

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Some MLFF models expose properties other than the forces and energies. For example, [CHGnet](https://www.nature.com/articles/s42256-023-00716-3) also predicts the magnitude of the magnetic moment. Is there a way to access these values...

Builders for classical md workflows

1 comment

This PR implements ElectrolyteBuilder and SolventBenchmarkBuilder classes for analysis of trajectories generated by atomate2.openmm. The core Builder classes are supported by a variety of utility functions that interact with MDAnalysis,...