JCC – Dral's Group

Paper on MLatom

By Pavlo Dral Posted on June 20, 2019 Posted in Machine Learning in Chemistry, News No Comments

The mathematical and implementation details of the techniques available in MLatom: A Package for Atomistic Simulations with Machine Learning are reported.

Tagged with: JCC, ML, MLatom

How Valid Is the NDDO Approximation?

By Pavlo Dral Posted on December 14, 2018 Posted in Method Development, News, Semiempirical Methods No Comments

We comprehensively analyzed the validity of the NDDO (neglect of diatomic differential overlap) approximation, which forms the basis for most modern semiempirical quantum chemical methods.

Tagged with: Big Data, JCC, NDDO, OMx, SQC

Tag: JCC

Paper on MLatom

How Valid Is the NDDO Approximation?