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Eipgen authored Dec 1, 2023
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Expand Up @@ -5,6 +5,9 @@ A collection of Neural Network Models for chemistry
- [Density Functional Theory Method](https://github.com/Eipgen/Neural-Network-Models-for-Chemistry/blob/main/README.md#density-functional-theory-method)
- [Molecular Force Field Method](https://github.com/Eipgen/Neural-Network-Models-for-Chemistry/blob/main/README.md#molecular-force-field-method)
- [Semi-Empirical Method](https://github.com/Eipgen/Neural-Network-Models-for-Chemistry/blob/main/README.md#semi-empirical-method)
- [Coarse-Grained Method](https://github.com/Eipgen/Neural-Network-Models-for-Chemistry/blob/main/README.md#Coarse-Grained-Method)
- [Enhanced Sampling](https://github.com/Eipgen/Neural-Network-Models-for-Chemistry/blob/main/README.md#Enhanced-Sampling-Method)
- [QM/MM Method](https://github.com/Eipgen/Neural-Network-Models-for-Chemistry/blob/main/README.md#QM/MM-Model)
## Density Functional Theory Method

- [DeePKS, DeePHF](https://github.com/deepmodeling/deepks-kit)
Expand Down Expand Up @@ -242,8 +245,8 @@ mlcolvar is a Python library aimed to help design data-driven collective-variabl

- [NNP-MM](https://github.com/RowleyGroup/NNP-MM)
<br>NNP/MM embeds a Neural Network Potential into a conventional molecular mechanical (MM) model. We have implemented this using the Custom QM/MM features of NAMD 2.13, which interface NAMD with the TorchANI NNP python library developed by the Roitberg and Isayev groups.
- [DeeP-HP](https://github.com/TinkerTools/tinker-hp)
<br>support for neural networks potentials (ANI-2X, DeepMD).
- [DeeP-HP](https://github.com/TinkerTools/tinker-hp/blob/master/GPU/Deep-HP.md)
<br> Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects

## Charge Model

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