Update with PET-OMATPES model details

README.md

@@ -9,21 +9,23 @@ This repository contains the FlashMD universal models. These are models designed
 
 ## Model Details
 
-These models offer acceleration with respect to traditional molecular dynamics by allowing the use of larger steps. We offer models that predict molecular dynamics
-using the following time steps:
+These models offer acceleration with respect to traditional molecular dynamics by allowing the use of larger steps. Each FlashMD model follows the following naming
+convention: `flashmd_{mlip}_{timestep}fs.ckpt`, where "mlip" is the name of the MLIP (machine-learned interatomic potential) that was used to generate the training
+trajectories for the FlashMD model, and {timestep} is the FlashMD timestep in fs. The corresponding MLIP is also made available as `mlip_{mlip}.ckpt`.
+
+At the moment, we have:
+
+- mlip = "pet-omatpes" (with timestep={1,2,4,8,16,32,64,128}): these are FlashMD models trained on the PET-OMATPES MLIP, and therefore allowing to run FlashMD at the
+  r2SCAN level of theory
+- earlier models used in the reference paper ("flashmd_{timestep}fs.pt", with timestep={1,4,8,16,32,64}), only supported by `flashmd<=0.1.2` and useful to reproduce
+  older results. These are trained on the PET-MAD MLIP and therefore reproduce molecular dynamics at the PBEsol level of theory
 
-- 1 fs
-- 4 fs
-- 8 fs
-- 16 fs
-- 32 fs
-- 64 fs
 
 ### Model Sources
 
 - **Repository:** https://github.com/lab-cosmo/flashmd
-- **Paper [optional]:** Not yet available
-- **Demo [optional]:** Not yet available
+- **Paper:** https://arxiv.org/abs/2505.19350
+- **Demo:** https://atomistic-cookbook.org/examples/flashmd/flashmd-demo.html
 
 ## How to use