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Active learning 4 projects
Bio…
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I want to subtract D3 contribution from each structure, to train machine learning potentials.
In this purpose, could you share D3 related parameters used in SPICE dataset?
It would be very helpf…
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Hello, Professor Y.Mishin and Dr. James Hickman,
I have checked all the folders, and it seems that there is no directory **```pinn```**. If you can see my message, could you please find time to upda…
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Issue corresponding to 1) commit c850b31 and its corresponding README update f99194f ...
> closing add project issues #21, #23, #28, #29, #30, #31, #35, #36, #37, #39, #44, #45, #49, #54, #66, #67…
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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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I am trying to use DFTB+ MD results to train Machine Learning Force Field (MLFF) model to obtain interatomic potential to be used with e.g. LAMMPS (See, e.g., [KLIFF](https://github.com/openkim/kliff)…
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- https://pubs.acs.org/doi/10.1021/acs.jctc.3c00710
- [training code](https://github.com/gelzinyte/mace/tree/mace100323)
[MACE gihub code](https://github.com/ACEsuit/mace)
[Evaluation of the MACE…
kntkb updated
8 months ago
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+ Create a Medium article about introduction of a journal article.
+ Write link to the story here.
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# Introduction
There have been an emerging trend and great interest in foundation machine learning interatomic potentials (MLIPs/MLFFs) for simulating atomistic systems close to density functional …