i]atom=Atom('Si',coord)b=a+atomdmin=np.array([b.get_distance(i,-1,mic=True)foriinrange(len(b)-1)]).min()if(dmin>2.2anddmin<3):print(ifile)write("temp.vasp",b)break
我知道一个函数ase.atoms.get_distance,但我不知道如何使用它。 还有其他功能我可以使用以及如何使用它? 看答案 如果你知道的话 atom 对象在你的 atoms 您可能会做一些像原子[1] .get_position和原子[2] .get_position和减去向量的东西。智能推荐如何计算字符串里有特殊字符(转义字符)的长度 提示: (1)计算...
external_calc:外部计算器配置文件。 # ga_p_local.pyfromrandomimportrandomfromase.ioimportwritefromtimeimportsleepfromase.ga.dataimportDataConnectionfromase.ga.populationimportPopulationfromase.ga.standard_comparatorsimportInteratomicDistanceComparatorfromase.ga.cutandsplicepairingimportCutAndSplicePairingfromase.ga....
e = atoms.get_potential_energy() f = atoms.get_forces() print('distance, energy', d, e) print('force', f) traj.write(atoms) import matplotlib.pyplot as plt from ase.io import iread energies = [] distances = [] for atoms in iread('binding_curve.traj'): energies.append(atoms.ge...
根据后文People give them money to do this and all the money helps get clean water to as many people as possible around the world.可知人们给他们钱来做这件事,所有的钱帮助世界上尽可能多的人得到干净的水.G项:In this way, they know how it feels to walk a long distance carrying heavy ...
In addition to depression and despair,gamblingcan have an effect on a person’s relationships with family and friends. It can cause them to lie and break promises, which can damage trust in a relationship. This can lead to an emotional distance that is hard to repair. It can also cause ...
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qsnake/asePublic Notifications Fork8 Star7 Issues Files master ase calculators cluster data dft examples gui io lattice md optimize tasks test transport utils visualize __init__.py all.py atom.py atoms.py constraints.py dimer.py infrared.py ...
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