基于机器学习的MD VASP应用介绍 分子动力学(Molecular Dynamics,MD)和密度泛函理论(Density Functional Theory,DFT)是材料科学和化学领域的重要计算工具。近年来,机器学习(Machine Learning,ML)在这些领域的应用越来越广泛,尤其是在结合VASP(Vienna Ab initio Simulation Package)进行计算时,极大提升了效率和准确性。 什么...
molecular dynamics (MD) simulations using pseudopotentials (如超软赝势US-PP)or the projector-...
IMAGES=7 #之前添加的图像数量N image number; IBRION =3 #specify that VASP does molecular dynamics; POTIM=0 #zero time step so that VASP does not move the ions; 这里其实是抛弃VASP自带的优化,选用vtst的优化方法; IOPT=1 #LBFGS = Limited-memory Broyden-Fletcher-Goldfarb-Shanno; SPRING=-5 #Th...
Vienna ab initio Simulation Package(VASP) is software for performing electronic structure calculations and quantum mechanical molecular dynamics simulations, and is widely used in materials simulation and computational material science research. Currently VASP is accelerated on NVIDIA GPUs via the OpenACC ...
pythondftsimulationidemolecular-dynamicsvasphdf5lammpsdevelopment-environmentab-initioasepyiron UpdatedMar 15, 2025 Jupyter Notebook usnistgov/jarvis Star334 Code Issues Pull requests Discussions JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications:https://sc...
VASP is a complex package for performing ab-initio quantum-mechanical molecular dynamics (MD) simulations using pseudopotentials or the projector-augmented wave method and a plane wave basis set. The approach implemented in VASP is based on the (finite-temperature) local-density approximation with ...
# 基于机器学习的MD VASP应用介绍 分子动力学(Molecular Dynamics,MD)和密度泛函理论(Density Functional Theory,DFT)是材料科学和化学领域的重要计算工具。近年来,机器学习(Machine Learning,ML)在这些领域的应用越来越广泛,尤其是在结合VASP(Vienna Ab initio Simulation Package)进行计算 机器学习 python 数据 原创...
部分(能带分解)电荷密度顾名思义就是从特定某个能量范围、某个K点或者某个特定的态计算出的电荷密度,可以得到体系的一些性质,比如局域态具体局域在哪个原子上等。 参考链接: https://cms.mpi.univie.ac.at/vasp/vasp/Band_decomposed_chargedensity_parameters.html#5934 ...
初学VASP(一) what's it? VASP = Vienna Ab-initio Simulation Package VASP is a complex package for performing ab-initio quantum-mechanical molecular dynamics (MD) simulations using pseudopotentials (如超软赝势US-PP) or the projector-augmented wave (PAW) method and a plane wave basis set. The...
$rootdir"puts stderr ""puts stderr "Description:"puts stderr "The Vienna Ab initio Simulation ...