As more data are introduced in the building of models of chemical reactivity, the mechanistic
component can be reduced until 'big data'applications are reached. These methods no …

Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …

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The ability to forge difficult chemical bonds through catalysis has transformed society on all
fronts, from feeding the ever-growing population to increasing life expectancies through the …

PSI4 is a free and open-source ab initio electronic structure program providing
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …

We introduce the Open Force Field (OpenFF) 2.0. 0 small molecule force field for drug-like
molecules, code-named Sage, which builds upon our previous iteration, Parsley. OpenFF …

Machine learning (ML) methods are being used in almost every conceivable area of
electronic structure theory and molecular simulation. In particular, ML has become firmly …

We present a methodology for defining and optimizing a general force field for classical
molecular simulations, and we describe its use to derive the Open Force Field 1.0. 0 small …

The Reaction Mechanism Generator (RMG) database for chemical property prediction is
presented. The RMG database consists of curated datasets and estimators for accurately …

Molecular mechanics (MM) potentials have long been a workhorse of computational
chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety …