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 | P212121 (19) | 6.541 | 6.833 | 38.832 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.464 | 6.830 | 38.853 | 90.00 | 90.00 | 90.00 | -1133.372 eV | 0.21% | Download CIF |
| MACE-OFF | P212121 (19) | 6.489 | 6.802 | 38.554 | 90.00 | 90.00 | 90.00 | -127030.268 kJ/mol | 0.33% | Download CIF |
| UMA Best | P212121 (19) | 6.562 | 6.867 | 38.937 | 90.00 | 90.00 | 90.00 | -1127.655 eV | 0.18% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.448 | 6.848 | 39.022 | 90.00 | 90.00 | 90.00 | -1133.360 eV | 0.36% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.448 | 6.747 | 38.550 | 90.00 | 90.00 | 90.00 | -127030.270 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.496 | 6.789 | 39.496 | 90.00 | 90.00 | 90.00 | -1127.580 eV | 0.51% | 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.