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Eipgen authored Dec 31, 2024
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Expand Up @@ -291,6 +291,8 @@ Transformer Interatomic Potential (TrIP): a chemically sound potential based on
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm.
- [FeNNol](https://github.com/thomasple/FeNNol)
FeNNol is a library for building, training and running neural network potentials for molecular simulations. It is based on the JAX library and is designed to be fast and flexible.
- [ByteFF](https://arxiv.org/abs/2408.12817)
In this study, we address this issue usinga modern data-driven approach, developing ByteFF, an Amber-compatible force fi eld for drug-like molecules. To create ByteFF, we generated an expansive and highly diverse molecular dataset at the B3LYP-D3(BJ)/DZVP level of theory. This dataset includes 2.4 million optimized molecular fragment geometries with analytical Hessian matrices, along with 3.2 million torsion profiles
## Semi-Empirical Quantum Mechanical Method

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