MLatom 1.0
MLatom 1.0 release of my package for atomistic simulations with machine learning is now available.
Category: News
ODMx: New Consistent Semiempirical Methods
We have introduced two new NDDO-based semiempirical quantum-chemical methods ODM2 and ODM3, which are more consistent and accurate than other existing methods of this type.
How Valid Is the NDDO Approximation?
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.
Nonadiabatic Dynamics with Deep Learning
We demonstrate that deep learning can be used to perform pure machine learning nonadiabatic excited-state dynamics of molecular systems.
Machine Learning Accelerates Excited-State Dynamics
Machine learning paves the way for massive simulations of nonadiabatic excited-state molecular dynamics.
Self-Correcting Machine Learning and Structure-Based Sampling
Structure-based sampling and self-correcting machine learning is used for precise representation of molecular potential energy surfaces and calculating vibrational levels with spectroscopic accuracy (errors less than 1 cm−1 relative to the reference ab initio spectrum) decreasing the number of required …
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The Effect of the Heteroatom in Organic Acceptors with Acridophosphine Scaffold
A series of the substituted two-electron acceptors with a dicyanomethylene-bridged acridophosphine scaffold has been prepared and compared with the nitrogen-containing counterpart using various spectroscopic, electrochemical and theoretical methods.
Stable Chiral Dithia-Bridged Hetero[4]helicene Radical Cation
A stable axially chiral radical cation of dithia-bridged hetero[4]helicene has been synthesized and analyzed using experimental and theoretical methods.
Synergy Between Theory and Experiment: Stability of Pyridyl N-Heterotriangulene Ions
The stability of odd- vs even-electron ions derived from pyridine-substituted N-heterotriangulenes has been investigated by both experiment and theory.
OMx Methods Score Well in Set from SAMPL5 Challenge
OMx methods have once again been shown to give as accurate results as DFT methods, but substantially faster. The OM2 method has outperformed other semi-empirical methods and has essentially the same accuracy as BLYP for the distribution coefficient part of …
OMx Methods Score Well in Set from SAMPL5 Challenge Read more »