zulissimeta commited on
Commit
14a106d
·
1 Parent(s): acb2b77

small tweaks

Browse files
Files changed (1) hide show
  1. app.py +24 -23
app.py CHANGED
@@ -137,7 +137,7 @@ def main():
137
  )
138
 
139
  gr.Markdown(
140
- "This is UMA! It is a large mixture-of-linear-experts graph network model trained on billions of atoms across five open-science simulation datasets released by the FAIR Chemistry team over the past 5 years. If you give it an input structure and which task you're interested in modeling in, it will output the energy, forces, and stress which you can use for a molecular simulation! Try one of these examples to see what it can do."
141
  )
142
  with gr.Row():
143
  gr.Examples(
@@ -198,7 +198,7 @@ def main():
198
  fn=run_md_simulation,
199
  run_on_click=True,
200
  cache_examples=True,
201
- label="Molecular Dynamics Examples",
202
  )
203
 
204
  gr.Markdown(
@@ -548,7 +548,7 @@ def main():
548
  fn=run_relaxation_simulation,
549
  run_on_click=True,
550
  cache_examples=True,
551
- label="Try an example!",
552
  )
553
 
554
  gr.Markdown(
@@ -566,7 +566,7 @@ def main():
566
  3. Then upload a structure file below and click run!
567
 
568
  * Note that uploaded structure will be stored by this demo to analyze model usage and identify domains where model accuracy can be improved.
569
- * If you get a redirect error when logging in, please try visiting the direct demo url (https://facebook-fairchem-uma-demo.hf.space/) and try again
570
  * Your structure should be in a format supported by ASE 3.25, including .xyz, .cif, .pdb, ASE .traj, INCAR, or POSCAR.
571
  * Your structure should either have periodic boundary conditions (PBC) all True, or all False. Support for mixed PBC may be added in the future.
572
  """
@@ -614,6 +614,25 @@ def main():
614
  """
615
  )
616
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
617
  gr.Markdown("## Simulation inputs")
618
 
619
  with gr.Column(variant="panel"):
@@ -629,7 +648,7 @@ def main():
629
  To use your own structures, you need access to the [gated UMA model repository](https://huggingface.co/facebook/UMA) and you need to login with the button above.
630
  * See the final tab above '3. Try UMA with your own structures!' for more details and debugging steps!
631
  * Note that uploaded structure will be stored by this demo to analyze model usage and identify domains where model accuracy can be improved.
632
- * If you get a redirect error when logging in, please try visiting the direct demo url (https://facebook-fairchem-uma-demo.hf.space/) and try again
633
 
634
  """
635
  )
@@ -753,24 +772,6 @@ def main():
753
  "What should I look for in this simulation?", open=True
754
  ):
755
  explanation.render()
756
- with gr.Accordion("Model Disclaimers", open=False):
757
- gr.Markdown(
758
- """
759
- * While UMA represents a step forward in terms of having a single model that works across chemistry and materials science, we know the model has limitations and weaknesses and there will be cases where the model fails to produce an accurate simulation.
760
- * Ab-initio calculations are not perfect. You should always consider the limitations of the level of theory, the code, and the pseudopotentials.
761
- """
762
- )
763
- with gr.Accordion(
764
- "How long should I wait for this simulation?", open=False
765
- ):
766
- gr.Markdown(
767
- """
768
- * Every calculation uses a pool of GPUs to process simulations for all current users. You can achieve much higher performance with a dedicated GPU and MD-mode enabled.
769
- * Most simulation should finish within a few minutes. Example results are cached, and if you are running a custom simulation you can follow the progress bar
770
- * if you don't see progress or the simulation takes more than ~5min, probably there was an error and please try submitting again.
771
- * If you notice any issues please submit them as issues on the [FAIR Chemistry GitHub](https://github.com/facebookresearch/fairchem).
772
- """
773
- )
774
 
775
  output_traj.render()
776
  with gr.Tab("Log"):
 
137
  )
138
 
139
  gr.Markdown(
140
+ "This is the UMA! It is a large mixture-of-linear-experts graph network model trained on billions of atoms across five open-science simulation datasets released by the FAIR Chemistry team over the past 5 years. If you give it an input structure and which task you're interested in modeling in, it will output the energy, forces, and stress which you can use for a molecular simulation! Try one of these examples to see what it can do."
141
  )
142
  with gr.Row():
143
  gr.Examples(
 
198
  fn=run_md_simulation,
199
  run_on_click=True,
200
  cache_examples=True,
201
+ label="Try an example!",
202
  )
203
 
204
  gr.Markdown(
 
548
  fn=run_relaxation_simulation,
549
  run_on_click=True,
550
  cache_examples=True,
551
+ label="Molecular dynamics examples!",
552
  )
553
 
554
  gr.Markdown(
 
566
  3. Then upload a structure file below and click run!
567
 
568
  * Note that uploaded structure will be stored by this demo to analyze model usage and identify domains where model accuracy can be improved.
569
+ * If you get a redirect error when logging in, please try visiting the direct demo url in a new tab (https://facebook-fairchem-uma-demo.hf.space/) and try again
570
  * Your structure should be in a format supported by ASE 3.25, including .xyz, .cif, .pdb, ASE .traj, INCAR, or POSCAR.
571
  * Your structure should either have periodic boundary conditions (PBC) all True, or all False. Support for mixed PBC may be added in the future.
572
  """
 
614
  """
615
  )
616
 
617
+ with gr.Accordion("Model Disclaimers", open=False):
618
+ gr.Markdown(
619
+ """
620
+ * While UMA represents a step forward in terms of having a single model that works across chemistry and materials science, we know the model has limitations and weaknesses and there will be cases where the model fails to produce an accurate simulation.
621
+ * Ab-initio calculations are not perfect. You should always consider the limitations of the level of theory, the code, and the pseudopotentials.
622
+ """
623
+ )
624
+ with gr.Accordion(
625
+ "How long should I wait for this simulation?", open=False
626
+ ):
627
+ gr.Markdown(
628
+ """
629
+ * Every calculation uses a pool of GPUs to process simulations for all current users. You can achieve much higher performance with a dedicated GPU and MD-mode enabled.
630
+ * Most simulation should finish within a few minutes. Example results are cached, and if you are running a custom simulation you can follow the progress bar
631
+ * if you don't see progress or the simulation takes more than ~5min, probably there was an error and please try submitting again.
632
+ * If you notice any issues please submit them as issues on the [FAIR Chemistry GitHub](https://github.com/facebookresearch/fairchem).
633
+ """
634
+ )
635
+
636
  gr.Markdown("## Simulation inputs")
637
 
638
  with gr.Column(variant="panel"):
 
648
  To use your own structures, you need access to the [gated UMA model repository](https://huggingface.co/facebook/UMA) and you need to login with the button above.
649
  * See the final tab above '3. Try UMA with your own structures!' for more details and debugging steps!
650
  * Note that uploaded structure will be stored by this demo to analyze model usage and identify domains where model accuracy can be improved.
651
+ * If you get a redirect error when logging in, please try visiting the direct demo url in a new tab(https://facebook-fairchem-uma-demo.hf.space/) and try again
652
 
653
  """
654
  )
 
772
  "What should I look for in this simulation?", open=True
773
  ):
774
  explanation.render()
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
775
 
776
  output_traj.render()
777
  with gr.Tab("Log"):