Potential energy functions for Au(I)-nitromethane (NM, CH 3NO 2) and NM–NM interactions were calculated by fitting analytical expressions to quantum chemically derived energies. These functions were then used in a molecular dynamics simulation of one Au(I) cation in 499 nitromethane molecules in...
As an example of the many potential applications of the package, we use DeePMD-kit to learn the interatomic potential energy and forces of a water model using data obtained from density functional theory. We demonstrate that the resulted molecular dynamics model reproduces accurately the structural ...
^Han Wang, Linfeng Zhang, Jiequn Han, and Weinan E, DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics, Comp. Phys. Comm. 2018, issn: 0010-4655.https://github.com/deepmodeling/deepmd-kit/ ^Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe...
拟合的性质通常包括内聚能 (cohesive energy)、晶格常数、弹性模量、点缺陷性质、液体对分布函数、熔点等等,拟合的范围越宽,势能适用的场景就越广泛。同理,把势能用到拟合性质之外的场景是危险的,比如直接用常温平衡态性质 (原子间距在化学键长附近变化) 拟合出来的势能去模拟辐照现象 (涉及原子近距离碰撞),结果往往不...
Adiabatic and diabatic potential energy surfaces for collisions of CN(X 2Σ+, A 2Π) with He Potential energy function and parameters for simulations of the molecular dynamics of proteins and nucleic acids in solution The topology of multidimensional potential energy surfaces: Theory and appli...
Machine learning potentials (MLPs) capable of accuratelydescribingcomplex ab initio potential energy surfaces (PESs)have revolutionized the field of multiscale atomistic modeling. Inthis work, using an extensive density functional theory... TG Sours,AR Kulkarni - 《Journal of Physical Chemistry C》 被...
DeePMD-kit is a package written in Python/C++, designed to minimize the effort required to build deep learning-based model of interatomic potential energy and force field and to perform molecular dynamics (MD). This brings new hopes to addressing the accuracy-versus-efficiency dilemma in molecular...
potential energy functionsself-diffusion in liquidsA molecular dynamics simulation for liquid water at room temperature is reported. A sample of 1000 water molecules has been analyzed with the Nieser–Corongiu–Clementi polarizable potential, to which is added vibrational flexibility. The sample was ...
Define potential energy. potential energy synonyms, potential energy pronunciation, potential energy translation, English dictionary definition of potential energy. n. The energy of a particle or system of particles derived from position, or condition, r
usage: dp [-h] {train,freeze,test} ... DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics optional arguments: -h, --help show this help message and exit Valid subcommands: {train,freeze,test} train train a model freeze freeze the model...