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Eipgen authored Nov 4, 2023
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Expand Up @@ -188,7 +188,8 @@ AIRS is a collection of open-source software tools, datasets, and benchmarks ass
A New Perspective on Building Efficient and Expressive 3D Equivariant Graph Neural Networks
- [mlp-train](https://github.com/duartegroup/mlp-train)
General machine learning potentials (MLP) training for molecular systems in gas phase and solution

- [ARROW-NN](https://github.com/freecurve/interx_arrow-nn_suite)
The simulation conda package contains the InterX ARBALEST molecular dynamics simulation software along with all the necessary database files to run ARROW-NN molecular simulations
## Semi-Empirical Method

- [OrbNet](https://arxiv.org/abs/2107.00299)
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