Update README.md

README.md

@@ -17,8 +17,8 @@ This repository hosts our model checkpoints and benchmark datasets.
 
 ## Models
 
-Each of our models have been trained with a variety of stochastic interpolants. 
-Checkpoints for each are included in subdirectories within each model repository.  
+Each of our models have been trained with a variety of hyperparameters as, e.g., various positional stochastic interpolants for the fractional coordinates in the unit-cell representation. 
+Checkpoints for different positional stochastic interpolants are included in subdirectories within each model repository.  
   
 The tables below indicate the recommended checkpoints for each model, as well as the suggested use case.  
 
@@ -26,18 +26,18 @@ The tables below indicate the recommended checkpoints for each model, as well as
 
 
 ### Crystal Structure Prediction (CSP)
-|model         |best checkpoints | match rate (full/valid)(%)| RMSE (full/valid) | notes |
+|model         |best checkpoints | match rate (%)| RMSE | notes |
 |:------------:|:---------------:|:--------------------------:|:-----------------:|:------|
-|[**Alex-MP-20-CSP**](https://huggingface.co/OMatG/Alex-MP-20-CSP)|Trig SDE Gamma   |72.50 / 64.71               |0.1261 / 0.1251    |Predict inorganic crystal structures of compositions with **up to 20 atoms** per unit cell. **Largest training set; recommended over MP-20-CSP**.
-|[**MP-20-CSP**](https://huggingface.co/OMatG/MP-20-CSP)     |Linear ODE       |69.83 / 63.75               |0.0741 / 0.0720    |Predict inorganic crystal structures of compositions with **up to 20 atoms** per unit cell.|20-CSP.
-|[**MPTS-52-CSP**](https://huggingface.co/OMatG/MPTS-52-CSP)   |Linear ODE       |27.38 / 25.15               |0.1970 / 0.1931    |Predict inorganic crystal structures of compositions with **up to 52 atoms** per unit cell. Not recommended for general use.|
-|[**perov-5-CSP**](https://huggingface.co/OMatG/perov-5-CSP)   |VPSBD ODE        |60.18 / 52.97               |0.2510 / 0.2337    |Predict perovskite structures with **exactly 5 atoms** per unit cell. Not recommended for general use.|
+|[**Alex-MP-20-CSP**](https://huggingface.co/OMatG/Alex-MP-20-CSP)|Trig SDE Gamma   |72.50               |0.1261   |Predict inorganic crystal structures of compositions with **up to 20 atoms** per unit cell. **Largest training set; recommended over MP-20-CSP**.
+|[**MP-20-CSP**](https://huggingface.co/OMatG/MP-20-CSP)     |Linear ODE       |69.83             |0.0741    |Predict inorganic crystal structures of compositions with **up to 20 atoms** per unit cell.|20-CSP.
+|[**MPTS-52-CSP**](https://huggingface.co/OMatG/MPTS-52-CSP)   |Linear ODE       |27.38           |0.1970    |Predict inorganic crystal structures of compositions with **up to 52 atoms** per unit cell. Should only be used if strictly necessary; use Alex-MP-20-CSP models if possible.|
+|[**perov-5-CSP**](https://huggingface.co/OMatG/perov-5-CSP)   |VPSBD ODE        |83.06             |0.3753    |Predict perovskite structures with **exactly 5 atoms** per unit cell. Should only be used if strictly necessary.|
 
 
 ### _de novo_ Generation (DNG)
 |model      |best checkpoints | S.U.N rate (%)| RMSD  | notes                                                                  |
 |:---------:|:---------------:|:-------------:|:-----:|:----------------------------------------------------------------------:|
-|[**MP-20-DNG**](https://huggingface.co/OMatG/MP-20-DNG)  |Linear SDE Gamma |22.07          |0.6148 |Generate _de novo_ crystal structures with up to 20 atoms per unit cell |
+|[**MP-20-DNG**](https://huggingface.co/OMatG/MP-20-DNG)  |Linear SDE Gamma |22.48         |0.6357|Generate _de novo_ crystal structures with up to 20 atoms per unit cell. |
 
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