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fairchem_uma_demo

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zulissimeta commited on May 14

Commit

40da54c

1 Parent(s): 8536464

small tweaks

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Files changed (1) hide show

app.py +20 -20

app.py CHANGED Viewed

@@ -368,16 +368,16 @@ def main():
                                 ],
                             ],
                             example_labels=[
-                                "Simulate a  transition metal complex",
-                                "Simulate an organic molecular crystal",
-                                "Simulate an inorganic crystal",
-                                "Simulate a high-entropy alloy",
-                                "Simulate a catalyst surface/adsorbate",
-                                "Simulate a ligated gold nanoparticle crystal",
-                                "Simulate a neutral ethylene carbonate",
-                                "Simulate a radical anion ethylene carbonate",
-                                "Simulate a solvated protein",
-                                "Simulate CO2 in a metal organic framework",
                             ],
                             inputs=[
                                 input_structure,
@@ -520,15 +520,15 @@ def main():
                                 ],
                             ],
                             example_labels=[
-                                "Relax bis(EDA)Cu TM complex with charge=1, spin=1",
-                                "Relax bis(EDA)Cu TM complex with charge=2, spin=2",
-                                "Relax a  transition metal complex w ligands",
-                                "Relax an organic molecular crystal",
-                                "Relax an inorganic crystal",
-                                "Relax a high-entropy alloy",
-                                "Relax a catalyst surface/adsorbate",
-                                "Relax a solvated protein",
-                                "Relax co-adsorbed H2O/CO2 in a metal organic framework",
                             ],
                             inputs=[
                                 input_structure,
@@ -549,7 +549,7 @@ def main():
                             fn=run_relaxation_simulation,
                             run_on_click=True,
                             cache_examples=True,
-                            label="Molecular dynamics examples!",
                         )
                         gr.Markdown(

                                 ],
                             ],
                             example_labels=[
+                                "Transition metal complex",
+                                "Organic molecular crystal",
+                                "Inorganic crystal",
+                                "High-entropy alloy",
+                                "Catalyst surface/adsorbate",
+                                "Ligated gold nanoparticle crystal",
+                                "Neutral ethylene carbonate",
+                                "Radical anion ethylene carbonate",
+                                "Solvated protein",
+                                "CO2 in a metal organic framework",
                             ],
                             inputs=[
                                 input_structure,
                                 ],
                             ],
                             example_labels=[
+                                "bis(EDA)Cu TM complex with charge=1, spin=1",
+                                "bis(EDA)Cu TM complex with charge=2, spin=2",
+                                "Transition metal complex w ligands",
+                                "Organic molecular crystal",
+                                "Inorganic crystal",
+                                "High-entropy alloy",
+                                "Catalyst surface/adsorbate",
+                                "Solvated protein",
+                                "Co-adsorbed H2O/CO2 in a porous material",
                             ],
                             inputs=[
                                 input_structure,
                             fn=run_relaxation_simulation,
                             run_on_click=True,
                             cache_examples=True,
+                            label="Relaxation examples!",
                         )
                         gr.Markdown(