zulissimeta commited on
Commit
1a935dd
·
1 Parent(s): 4c85687

mof to zeolite

Browse files
app.py CHANGED
@@ -508,7 +508,7 @@ def main():
508
  [
509
  str(
510
  Path(__file__).parent
511
- / "./examples/MOF_CO2_2H2O.traj"
512
  ),
513
  300,
514
  0.05,
@@ -516,7 +516,7 @@ def main():
516
  0,
517
  1,
518
  False,
519
- "This is a metal organic framework (MOF) structure using the ODac task. You might study structures like if designing MOFs for direct air capture (DAC) calculations. Look carefully for the co-adsorption between CO2 and two water molecules in the pore, which you might study if you were interested in the effect of humidity on DAC performance! You can also try the OMol and OMat tasks to see if the results differ.",
520
  ],
521
  ],
522
  example_labels=[
 
508
  [
509
  str(
510
  Path(__file__).parent
511
+ / "./examples/zeolite_CO2_2H2O.traj"
512
  ),
513
  300,
514
  0.05,
 
516
  0,
517
  1,
518
  False,
519
+ "This is a porous zeolite material using the ODac task. You might study structures like if designing materials for direct air capture (DAC) calculations. Look carefully for the co-adsorption between CO2 and two water molecules in the pore, which you might study if you were interested in the effect of humidity on DAC performance! You can also try the OMol and OMat tasks to see if the results differ.",
520
  ],
521
  ],
522
  example_labels=[
examples/{MOF_CO2_2H2O.traj → zeolite_CO2_2H2O.traj} RENAMED
File without changes