pair_style dftd3 pbe 12.0 8.0 pair_coeff * * param.dftd3 C H pair_style hybrid/overlay pace dftd3 pbe 12.0 8.0 pair_coeff * * pace Cu.yaml Cu pair_coeff * * dftd3 param.dftd3 Cu Description The dftd3 pair style computes the Grimme's D3 dispersion correction [1] with the...
coul/wolf/cs - 带核/壳调整的 Wolf 库仑势 dispersion/d3 - 从 DFT 泛函导出的势的色散校正 dpd - 耗散粒子动力学 (DPD) dpd/coul/slater/long - 带静电相互作用的耗散粒子动力学 (DPD) dpd/ext - DPD 的广义力场 dpd/ext/tstat - 广义力场的成对 DPD 热力学 dpd/fdt - 恒温恒压的 DPD dpd/...
update embedded LAPACK compatible linear algebra functions to state of LAPACK 3.12.1 (Axel Kohlmeyer, Temple U and the LAPACK developers) PR#4430 new pair styledispersion/d3to add D3 dispersion correction to DFT based ML potentials (Sonia Salomoni, Sorbonne and Arthur France-Lanord, CNRS) PR...
&END DFT &PRINT &FORCES ON &END FORCES &END PRINT &END FORCE_EVAL cp2k输出的原子的力:X ...
def chgnet_initialize(model_name = None, dftd3 = False, gpu = True): Say, now we have another CHGNet that can be loaded like myCHGNet = CHGNet.load('new_model') Could you please share how is it possible to use this model_name key to load different CHGNet in the inp.lammps in...
pyiron/atomistics/structure/pyscal.py 3 95.24% pyiron/atomistics/structure/neighbors.py 9 97.61% pyiron/table/funct.py 25 59.6% pyiron/project.py 34 70.0% pyiron/dft/job/generic.py 47 73.18% pyiron/sphinx/base.py 72 80.12% pyiron/vasp/base.py 91 63.9% pyiron/atomistics/structure/at...