Update app.py

app.py

@@ -159,18 +159,15 @@ 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():
-        # -------- HOME TAB --------
+        # -------- HOME TAB (NUEVA) --------
         with gr.Tab("Home"):
             with gr.Row():
-                # Columna izquierda con acordeones
                 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.
-
-The models combine the transferability of universal potentials with quantum-level accuracy, making them suitable for a wide range of applications in chemistry, materials science, and drug discovery.
                         """)
                     
                     with gr.Accordion("Available Models", open=False):
@@ -186,57 +183,21 @@ The models combine the transferability of universal potentials with quantum-leve
 **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. Spin polarization included but magnetic state cannot be selected
+- **Inputs**: No support for spin and charge
 - **Applications**: inorganic discovery, photovoltaics, alloys, superconductors, electronic/optical materials
-- **Caveats**: magnetic effects may be incompletely captured
                         """)
                     
                     with gr.Accordion("Supported File Formats", open=False):
                         gr.Markdown("""
-OrbMol supports the following molecular structure formats:
-- `.xyz` - XYZ coordinate files
-- `.pdb` - Protein Data Bank format
-- `.cif` - Crystallographic Information File
-- `.traj` - ASE trajectory format
-- `.mol` - MDL Molfile
-- `.sdf` - Structure Data File
-
-All formats are automatically converted internally for processing.
-                        """)
-                    
-                    with gr.Accordion("How to Use", open=False):
-                        gr.Markdown("""
-**Single Point Energy**: Upload a molecular structure and select a model to calculate energies and forces.
-
-**Molecular Dynamics**: Run time-dependent simulations to observe molecular behavior at different temperatures and conditions.
-
-**Relaxation/Optimization**: Find the minimum-energy configuration of your molecular structure.
-
-Each tab provides specific parameters you can adjust to customize your calculations.
-                        """)
-                    
-                    with gr.Accordion("Technical Foundation", open=False):
-                        gr.Markdown("""
-All models are based on the **Orb-v3 architecture**, the latest generation of Orb universal interatomic potentials. 
-
-Key features:
-- Graph neural network architecture
-- Equivariant message passing
-- Multi-task learning across different quantum chemistry methods
-- Billions of training examples across diverse chemical spaces
-- Sub-kcal/mol accuracy on test sets
+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)
-- For issues/questions, please open a GitHub issue or contact the developers
-
-**Citation**: If you use OrbMol in your research, please cite the Orb-v3 paper and the relevant dataset papers (OMol25/OMat24).
                         """)
                 
-                # Columna derecha con contenido principal
                 with gr.Column(scale=2):
                     gr.Image("logo_color_text.png",
                              show_share_button=False,
@@ -245,47 +206,17 @@ Key features:
                              show_fullscreen_button=False)
                     
                     gr.Markdown("# OrbMol — Quantum-Accurate Molecular Predictions")
-                    
                     gr.Markdown("""
-Welcome to the OrbMol demo! This interactive platform allows you to explore the capabilities of our quantum-accurate machine learning models for molecular simulations.
-
-## Quick Start
-
-Use the tabs above to access different functionalities:
-
-1. **Single Point Energy**: Calculate energies and forces for a given molecular structure
-2. **Molecular Dynamics**: Run MD simulations using OrbMol-trained potentials
-3. **Relaxation / Optimization**: Optimize molecular structures to their minimum-energy configurations
-
-Simply upload a molecular structure file in any supported format (`.xyz`, `.pdb`, `.cif`, `.traj`, `.mol`, `.sdf`) and select the appropriate model for your system.
+Welcome to the OrbMol demo! Use the tabs above to access different functionalities:
 
-## Model Selection Guide
+1. **Single Point Energy**: Calculate energies and forces
+2. **Molecular Dynamics**: Run MD simulations
+3. **Relaxation / Optimization**: Optimize structures
 
-**Choose OMol/OMol-Direct for:**
-- Organic molecules and biomolecules
-- Drug-like compounds
-- Metal-organic complexes
-- Molecules in solution
-- Systems where you need to specify charge and spin
-
-**Choose OMat for:**
-- Inorganic crystals and materials
-- Periodic systems
-- Bulk materials and alloys
-- Solid-state compounds
-
-Explore the accordions on the left to learn more about each model's capabilities, training data, and limitations.
-                    """)
-                    
-                    gr.Markdown("## Try an Example")
-                    gr.Markdown("""
-To get started quickly, navigate to any of the calculation tabs above and try one of these examples:
-- **Single Point Energy**: Upload a small molecule to see energy and force predictions
-- **Molecular Dynamics**: Run a short simulation at 300K to observe thermal motion
-- **Relaxation**: Optimize a distorted structure to find its equilibrium geometry
+Supported formats: `.xyz`, `.pdb`, `.cif`, `.traj`, `.mol`, `.sdf`
                     """)
         
-        # -------- SPE -------- (SIN CAMBIOS)
+        # -------- SPE (IDÉNTICA A LA QUE FUNCIONABA) --------
         with gr.Tab("Single Point Energy"):
             with gr.Row():
                 with gr.Column(scale=2):
@@ -333,7 +264,7 @@ To get started quickly, navigate to any of the calculation tabs above and try on
                 [spe_out, spe_status, spe_viewer]
             )
 
-        # -------- MD -------- (SIN CAMBIOS)
+        # -------- MD (IDÉNTICA A LA QUE FUNCIONABA) --------
         with gr.Tab("Molecular Dynamics"):
             with gr.Row():
                 with gr.Column(scale=2):
@@ -389,7 +320,7 @@ To get started quickly, navigate to any of the calculation tabs above and try on
                 [md_status, md_traj, md_log, md_script, md_explain, md_viewer]
             )
 
-        # -------- Relax -------- (SIN CAMBIOS)
+        # -------- Relax (IDÉNTICA A LA QUE FUNCIONABA) --------
         with gr.Tab("Relaxation / Optimization"):
             with gr.Row():
                 with gr.Column(scale=2):