HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 18.526 | 8.006 | 20.830 | 90.00 | 91.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.491 | 7.780 | 20.077 | 90.00 | 91.45 | 90.00 | -2012.343 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 18.319 | 7.832 | 20.309 | 90.00 | 93.57 | 90.00 | -239292.007 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 18.528 | 8.008 | 20.832 | 90.00 | 91.73 | 90.00 | -2011.500 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.724 | 7.707 | 19.903 | 90.00 | 91.04 | 90.00 | -2012.359 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.001 | 7.947 | 22.064 | 90.00 | 92.48 | 90.00 | -239291.243 kJ/mol | 2.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.458 | 8.000 | 20.800 | 90.00 | 92.02 | 90.00 | -2011.308 eV | 0.13% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.