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I'm finding that when I use the ASE to generate structures and calculate the forces using ASE calculator interface for classical interatomic potentials, and then move it to Phonopy via the python API…
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**Summary**
When compiling the develop version of lammps (2 aug 2023) with Kokkos package using CUDA 12.0 and A100D GPU, no interatomic forces are computed for SNAP/kk. The results are different wh…
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I propose that we stop ~dragging our feet~ sleeping on this and implement prototypes for
```
potential_energy
forces
virial
```
We can add more if desired e.g.
```
stress
hessian
```
come…
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Hi,
I am wanting to use maml to develop an MTP potential, when I try to use the example notebook I get the following error:
------------------------------------------------------------------------…
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**Submitting author:** @aksam432 (Akshay Krishna Ammothum Kandy)
**Repository:** https://github.com/LAM-GROUP/PLIP
**Branch with paper.md** (empty if default branch): paper
**Version:** v0.3.4
**Edito…
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Hi,
I am calculating the melting temperature of aluminum with ML-IAP SNAP using pyiron. In my calculations, melting temperature oscillates around the experimental value. The magnitude of the oscil…
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Dear sir,
I am working on Pyiron to find the thermodynamic properties of this material. I want to calculate phonons but when try to find the interacting potential for it, Pyiron shows zero potential.…
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**Submitting author:** @pastewka (Lars Pastewka)
**Repository:** https://github.com/libAtoms/matscipy
**Branch with paper.md** (empty if default branch):
**Version:** 0.8.0
**Editor:** @diehlpk
**Rev…
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Hello QUIP package managers,
I found a jupyter notebook written by Ioan-Bogdan Magdău and Gábor Csányi titled "Gaussian Approximation Potential of EC/EMC Solvent". I am interested in it as it provi…
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Hello,
I'm currently working on improving the interoperability between [InteratomicPotentials.jl](https://github.com/cesmix-mit/InteratomicPotentials.jl) and Molly. I have a mostly working prototy…