Update src/streamlit_app.py

src/streamlit_app.py

@@ -1,32 +1,3 @@
-Okay, I can help you modify the Streamlit application to include a task for calculating atomization or cohesive energy.
-
-Here's a breakdown of the changes and the modified code:
-
-## Summary of Modifications:
-
-1.  **Import `yaml`**: To parse the reference energy data for FairChem models.
-2.  **Define `ELEMENT_REF_ENERGIES_YAML`**: Added the YAML string containing reference energies for isolated atoms for FairChem models. This is parsed into the `ELEMENT_REF_ENERGIES` dictionary.
-    * **Note**: The YAML lists for `oc20_elem_refs`, `odac_elem_refs`, `omat_elem_refs`, and `omc_elem_refs` in your provided snippet are incomplete. I've added a few `0.0` placeholders to make them valid lists, but for accurate calculations, these should contain the correct reference energies for all relevant elements. The `omol_elem_refs` list from your example is more populated and used as such. The code will warn if a reference energy for a specific element is not found in the loaded lists.
-3.  **Update Task Selection**: Added "Atomization/Cohesive Energy" to the `st.sidebar.selectbox` for calculation tasks.
-4.  **Implement Atomization/Cohesive Energy Calculation Logic**:
-    * When the "Atomization/Cohesive Energy" task is selected:
-        * The total energy of the system (`E_system`) is calculated.
-        * The code determines if the system is periodic (for cohesive energy) or not (for atomization energy).
-        * **For FairChem Models**:
-            * It selects the appropriate list of reference energies from `ELEMENT_REF_ENERGIES` based on whether the model is "UMA Small" (using `selected_task_type` like `omol`, `omat`, etc.) or an "ESEN" model (which defaults to `omol_elem_refs`).
-            * It sums the reference energies for each atom in the system. A warning is issued if any element's reference energy is not found in the specified list (treating missing energies as 0).
-        * **For MACE Models**:
-            * It calculates the energy of each unique type of isolated atom by creating a single-atom `ase.Atoms` object (non-periodic) and using the already initialized MACE calculator.
-            * These individual atomic energies are summed, weighted by their counts in the system. A progress bar is shown for this step.
-        * **Final Calculation**:
-            * Atomization Energy: $E_{\text{atomization}} = \sum E_{\text{isolated atoms}} - E_{\text{system}}$
-            * Cohesive Energy: $E_{\text{cohesive}} = (\sum E_{\text{isolated atoms}} - E_{\text{system}}) / N_{\text{atoms}}$
-        * The results, including system energy and total isolated atom energy, are displayed.
-    * Error handling is included for cases like systems with zero atoms or missing reference energy lists for FairChem.
-
-## Modified Code:
-
-```python
 import streamlit as st
 import os
 import tempfile
@@ -1074,5 +1045,3 @@ with st.expander('ℹ️ About This App & Foundational MLIPs'):
     """)
 st.markdown("Universal MLIP Playground App | Created with Streamlit, ASE, MACE, FairChem and ❤️")
 st.markdown("Developed by [Manas Sharma](https://manas.bragitoff.com/) ([Fundamental AI Research (FAIR) team, Meta AI](https://ai.meta.com/research/fair/) and [Ananth Govind Rajan Group, IISc Bangalore](https://www.agrgroup.org/))")
-
-```