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Based on our recent discussions I was wondering if it makes sense to formulate the start page a bit more general, while still maintaining the focus on atomistic simulation:
Slogan:
> pyiron - co…
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I attempted to add a new interaction potential based on results from a DFT code. The best fit of the data is a modified Lennard-Jones potential:
`16.0*( (1.87/xi).powf(6.5) - (1.87/xi).powf(6.0) )`…
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Hi,
I recently started using QUIP with GAP for fitting interatomic potentials. I have already a simple input data, which include the energy and force. And the command is as follows: gap_fit at_file=…
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When running the published GaN potential I hit this error regarding a missing Coulomb potential. Is there some flag in the quip command that I am missing?
`quip calc_args=local_gap_variance L=T E=…
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Hello everyone,
I recently started using QUIP with GAP for fitting interatomic potentials. I have a quite large dataset and I will start running into memory problem soon (I suspect I will have to i…
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I copy my mail sent earlier here for reference
good work! we have to be sure that all data in the xmdyn output is
properly represented. in general, i would like to include all metadata
that would…
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Hi @timfrol,
I hope your vacation went well.
I created this repo in an attempt to calculate the diffusivity constant.
Please check out the LAMMPS scripts.
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Cf. [Vectorize.jl](https://github.com/rprechelt/Vectorize.jl)
It would be a shame though to go back to the old days of vectorizing everything.
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Hey
Is there any change of porting this addon to make use of webextensions, so it can be used with the new firefox?
deisi updated
6 years ago
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in order to optimize speed, the import pipeline is reading ADS Classic record with flag fulltext=False
this results in us not having the acknowledgement field, example is below: 2015JAP...117m5901S
…