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Hello
Can I use 'fix client/md' to get the potentials from other potential calculation software? And go further, if I use any fix command, could calphy run correctly?
Thanks for your attention.
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This is also in our TODO list.
Reference:
Moment Tensor Potentials: a class of systematically improvable interatomic potentials
Alexander V. Shapeev
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This is a very promising machine-learning potential.
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It could be somewhat confusing terminology in the case where the identifier isn't actually an element. Would something like `AbstractIdentifier` or `AbstractParticleIdentifier` be too vague? Do people…
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As mentioned in [1] and [2], radial scaling of the SOAP features can be beneficial especially when using machine learning methods that put equal weight to the different features (e.g. kernel methods).…
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Right now we have two types describing our particles: `AbstractParticle` and `AbstractElement`.
`AbstractElement` contains the physical information about the element, besides its coordinates and poss…
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Hi all,
I have used Pyiron as a first try after successfully installation and configuration,
from pyiron import Project
pr = Project('test')
structure = pr.create_structure('Fe', 'bcc', 2.78)
…
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Now that the CPR and polynomial root-finders are working in the cpr_rootfinder branch, the time has come to move away from universal interatomic potentials. Potentials should be specifiable on a speci…
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I ran into an error when trying to execute a Lammps MD job via pyiron. Here is what I did:
```
from pyiron import Project
pr = Project('test_md')
al = pr.create_ase_bulk('Al', cubic=True)
job…
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I would like to calculate phase diagrams for interatomic potentials and even DFT. While this is a challenging topic, with a lot of questions to address, Yuri Mishin seems to be able to calculate phase…