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) | 7.125 | 10.736 | 19.330 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.672 | 10.452 | 18.697 | 90.00 | 90.00 | 90.00 | -973.112 eV | 2.05% | Download CIF |
| MACE-OFF | P212121 (19) | 6.814 | 10.442 | 18.879 | 90.00 | 90.00 | 90.00 | -98192.506 kJ/mol | 1.57% | Download CIF |
| UMA Best | P212121 (19) | 7.041 | 10.602 | 19.246 | 90.00 | 90.00 | 90.00 | -966.999 eV | 0.48% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.651 | 10.536 | 18.545 | 90.00 | 90.00 | 90.00 | -973.095 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.730 | 10.615 | 18.701 | 90.00 | 90.00 | 90.00 | -98192.491 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.898 | 10.812 | 18.937 | 90.00 | 90.00 | 90.00 | -966.980 eV | 0.99% | 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.