PyTorch AutoNEB implementation to identify minimum energy paths, e.g. in neural network loss landscapes
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Sep 14, 2022 - Jupyter Notebook
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neb
Here are 9 public repositories matching this topic...
A Nagios / Naemon Prometheus exporter
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Jul 10, 2017 - Go
Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).
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Jul 15, 2023 - HTML
NEB/HSEB Class XII computer science project
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Nov 27, 2020 - C
GUI tool to run NEB calculation using ASE and Gaussian16 or XTB binary.
chemistry tight-binding gaussian quantum-chemistry ase neb xtb atomic-simulation-environment nudged-elastic-band
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Sep 7, 2024 - Python
Explore Nepali-11: Your top-notch Class 11 Nepali notes for exam success. Perfect for students, educators, and Nepali literature enthusiasts.
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Jun 13, 2024
a simple example to find saddle point by NEB
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May 24, 2022 - Python
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