4 papers
THEMol dataset: Torsion, Hessian, and Energy of Molecules
Jiashu Liang, Tianze Zheng, Yu Xia +13
We present THEMol (Torsion, Hessian, Energy of Molecules), a massive open-source collection of quantum mechanical properties tailored for closed-shell organic molecules, with up to…
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
A predictive machine learning force field framework for liquid electrolyte development
Sheng Gong, Yumin Zhang, Zhenliang Mu +13
Despite the widespread applications of machine learning force fields (MLFF) in solids and small molecules, there is a notable gap in applying MLFF to simulate liquid electrolyte, a…
Data-Driven Parametrization of Molecular Mechanics Force Fields for Expansive Chemical Space Coverage
Tianze Zheng, Ailun Wang, Xu Han +9
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanic…