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Update README.md
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Eipgen authored Jul 17, 2024
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Expand Up @@ -249,7 +249,7 @@ GPIP: Geometry-enhanced Pre-training on Interatomic Potentials.they propose a ge
- [trip](https://github.com/dellacortelab/trip)
Transformer Interatomic Potential (TrIP): a chemically sound potential based on the SE(3)-Transformer

### empircal force field form
### Empirical force field
- [grappa](https://github.com/graeter-group/grappa)
A machine-learned molecular mechanics force field using a deep graph attentional network
- [espaloma](https://github.com/choderalab/espaloma)
Expand All @@ -259,15 +259,14 @@ Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-pas

- [OrbNet; OrbNet Denali](https://arxiv.org/abs/2107.00299)
<br>OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy.
- [ OrbNet-Equi](https://www.pnas.org/doi/10.1073/pnas.2205221119)
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- [ OrbNet-Equi](https://doi.org/10.1073/pnas.2205221119)
INFORMING GEOMETRIC DEEP LEARNING WITH ELECTRONIC INTERACTIONS TO ACCELERATE QUANTUM CHEMISTRY

- [AIQM1](https://doi.org/10.1038/s41467-021-27340-2)
<br>Artificial intelligence-enhanced quantum chemical method with broad applicability.
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- [BpopNN](https://doi.org/10.1021/acs.jctc.0c00217)
<br>Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations.

- [Delfta](https://github.com/josejimenezluna/delfta)
<br>The DelFTa application is an easy-to-use, open-source toolbox for predicting quantum-mechanical properties of drug-like molecules. Using either ∆-learning (with a GFN2-xTB baseline) or direct-learning (without a baseline), the application accurately approximates DFT reference values (ωB97X-D/def2-SVP).
- [PYSEQM](https://github.com/lanl/PYSEQM)
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