Update app.py

app.py

@@ -159,7 +159,64 @@ def relax_wrapper(structure_file, task_name, steps, fmax, charge, spin, relax_ce
 # ==== UI ====
 with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
     with gr.Tabs():
-        # -------- SPE --------
+        # -------- HOME TAB (NUEVA) --------
+        with gr.Tab("Home"):
+            with gr.Row():
+                with gr.Column(scale=1):
+                    gr.Markdown("## Learn more about OrbMol")
+                    
+                    with gr.Accordion("What is OrbMol?", open=False):
+                        gr.Markdown("""
+OrbMol is a suite of quantum-accurate machine learning models for molecular predictions. Built on the **Orb-v3 architecture**, OrbMol provides fast and accurate calculations of energies, forces, and molecular properties at the level of advanced quantum chemistry methods.
+                        """)
+                    
+                    with gr.Accordion("Available Models", open=False):
+                        gr.Markdown("""
+**OMol** and **OMol-Direct**
+- **Training dataset**: OMol25 (>100M calculations on small molecules, biomolecules, metal complexes, and electrolytes)
+- **Level of theory**: ωB97M-V/def2-TZVPD with non-local dispersion; solvation treated explicitly
+- **Inputs**: total charge & spin multiplicity
+- **Applications**: biology, organic chemistry, protein folding, small-molecule drugs, organic liquids, homogeneous catalysis
+- **Caveats**: trained only on aperiodic systems → periodic/inorganic cases may not work well
+- **Difference**: OMol enforces energy–force consistency; OMol-Direct relaxes this for efficiency
+
+**OMat**
+- **Training dataset**: OMat24 (>100M inorganic calculations, from Materials Project, Alexandria, and far-from-equilibrium samples)
+- **Level of theory**: PBE/PBE+U with Materials Project settings; VASP 54 pseudopotentials; no dispersion
+- **Inputs**: No support for spin and charge
+- **Applications**: inorganic discovery, photovoltaics, alloys, superconductors, electronic/optical materials
+                        """)
+                    
+                    with gr.Accordion("Supported File Formats", open=False):
+                        gr.Markdown("""
+OrbMol supports: `.xyz`, `.pdb`, `.cif`, `.traj`, `.mol`, `.sdf`
+                        """)
+                    
+                    with gr.Accordion("Resources & Support", open=False):
+                        gr.Markdown("""
+- [Orb-v3 paper](https://arxiv.org/abs/2504.06231)
+- [Orb-Models GitHub repository](https://github.com/orbital-materials/orb-models)
+                        """)
+                
+                with gr.Column(scale=2):
+                    gr.Image("logo_color_text.png",
+                             show_share_button=False,
+                             show_download_button=False,
+                             show_label=False,
+                             show_fullscreen_button=False)
+                    
+                    gr.Markdown("# OrbMol — Quantum-Accurate Molecular Predictions")
+                    gr.Markdown("""
+Welcome to the OrbMol demo! Use the tabs above to access different functionalities:
+
+1. **Single Point Energy**: Calculate energies and forces
+2. **Molecular Dynamics**: Run MD simulations
+3. **Relaxation / Optimization**: Optimize structures
+
+Supported formats: `.xyz`, `.pdb`, `.cif`, `.traj`, `.mol`, `.sdf`
+                    """)
+        
+        # -------- SPE (IDÉNTICA A LA QUE FUNCIONABA) --------
         with gr.Tab("Single Point Energy"):
             with gr.Row():
                 with gr.Column(scale=2):
@@ -207,7 +264,7 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
                 [spe_out, spe_status, spe_viewer]
             )
 
-        # -------- MD --------
+        # -------- MD (IDÉNTICA A LA QUE FUNCIONABA) --------
         with gr.Tab("Molecular Dynamics"):
             with gr.Row():
                 with gr.Column(scale=2):
@@ -263,7 +320,7 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
                 [md_status, md_traj, md_log, md_script, md_explain, md_viewer]
             )
 
-        # -------- Relax --------
+        # -------- Relax (IDÉNTICA A LA QUE FUNCIONABA) --------
         with gr.Tab("Relaxation / Optimization"):
             with gr.Row():
                 with gr.Column(scale=2):