machine-learning-potentials

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atomind-ai / mlip-arena

🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/forum?id=SAT0KPA5UO

benchmark machine-learning materials quantum-chemistry benchmark-framework molecules interatomic-potentials neural-network-potentials machine-learning-potentials

Updated Feb 23, 2026
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PySlice is a Python package for simulating and analyzing multslice simulations from molecular dynamics trajectories. In addition to standard multislice simulations such as diffraction and HAADF image generation, it implements the TACAW method to convert time-domain electron scattering data into frequency-domain spectra.

electron-microscopy multislice eels machine-learning-potentials

Updated Mar 11, 2026
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machine-learning-potentials

Here are 2 public repositories matching this topic...

atomind-ai / mlip-arena

h-walk / PySlice

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