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) | 12.622 | 21.088 | 15.109 | 90.00 | 123.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.566 | 21.231 | 15.235 | 90.00 | 123.90 | 90.00 | -2275.901 eV | 0.34% | Download CIF |
| MACE-OFF | P21/c (14) | 12.427 | 21.230 | 14.808 | 90.00 | 123.32 | 90.00 | -277400.575 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 12.672 | 21.186 | 15.227 | 90.00 | 123.73 | 90.00 | -2273.550 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.635 | 21.398 | 15.432 | 90.00 | 125.37 | 90.00 | -2275.862 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.553 | 21.471 | 15.090 | 90.00 | 125.91 | 90.00 | -277400.583 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.835 | 21.544 | 15.389 | 90.00 | 126.48 | 90.00 | -2273.381 eV | 1.20% | 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.