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Antonios Mitsopoulos, Michael Tsamparlis
> The integrable time-dependent central potentials that admit linear and quadratic first integrals other than those constructed from the angular momentum ar…
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I generated an interatomic potential using librascal and I get a model.json file, which works with ASE. However, the MD simulations are very slow due to difficulties in ASE parallelization. I was wond…
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Hi!
Based on section 3.3 of 'Kliff a ... interatomic potentials,' adding more descriptors is being explored. I am wondering what descriptors are being considered? I am specifically wanting to explore…
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Implement model shown in `Ghasemi, S. A., Hofstetter, A., Saha, S. & Goedecker, S. Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neu…
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What is the future for `JuLIP.jl` when [`Molly.jl`]() is moving far ahead in terms of features? A possibility would be to further emphasis interatomic potential implementations in `JuLIP` while `Molly…
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When f.e. removing an element from a structure completely using f.e.
s[s.numbers==12] = "Cu"
the structures .species attribute is not updated. This leads to problems with using interatomic potential…
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Awesome! I see that you already have `LitDimeNet` ([DimeNet](https://github.com/klicperajo/dimenet)), `LitSchNet` ([SchNet](https://github.com/atomistic-machine-learning/SchNet)), and `LitNNConv` ([Py…
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I'm imagining a primary syntax something like `distance(sys::AbstractSystem, atom_ind_1, atom_ind_2)` that would return the distance between two particles in the structure, and maybe also single-index…
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### Background
[GDPy](https://github.com/hsulab/GDPy) stands for Generating Deep Potential with Python (GDPy/GDP¥), including a set of tools and Python modules to automate the structure exploration b…
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It would be very useful for me if we could run PACE potentials with LAMMPS OpenMP support, either direct or via kokkos (in general for small systems where domain decomposition is limited, or in my cas…