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 | Fdd2 (43) | 6.649 | 22.650 | 11.969 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 6.297 | 22.046 | 11.405 | 90.00 | 90.00 | 90.00 | -1192.706 eV | 2.11% | Download CIF |
| MACE-OFF | Fdd2 (43) | 6.445 | 22.575 | 11.683 | 90.00 | 90.00 | 90.00 | -157080.489 kJ/mol | 0.96% | Download CIF |
| UMA Best | Fdd2 (43) | 6.650 | 22.656 | 11.974 | 90.00 | 90.00 | 90.00 | -1183.233 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 11.381 | 6.308 | 12.303 | 90.00 | 117.06 | 90.00 | -596.347 eV | 26.86% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.690 | 6.510 | 12.508 | 90.00 | 117.56 | 90.00 | -78540.226 kJ/mol | 27.82% | Download CIF |
| GAFF+UMA | Cc (9) | 11.989 | 6.550 | 12.909 | 90.00 | 117.61 | 90.00 | -591.622 eV | 29.10% | 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.