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 (4) | 6.104 | 8.570 | 14.726 | 90.00 | 101.45 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.154 | 8.185 | 14.795 | 90.00 | 100.02 | 90.00 | -519.772 eV | 1.10% | Download CIF |
| MACE-OFF | P21 (4) | 6.047 | 8.502 | 14.361 | 90.00 | 100.60 | 90.00 | -51237.381 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21 (4) | 6.106 | 8.574 | 14.733 | 90.00 | 101.44 | 90.00 | -517.184 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 6.202 | 8.124 | 14.806 | 90.00 | 99.25 | 90.00 | -519.779 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.029 | 8.570 | 14.275 | 90.00 | 99.71 | 90.00 | -51237.379 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21 (4) | 6.080 | 8.643 | 14.589 | 90.00 | 100.74 | 90.00 | -517.180 eV | 0.43% | 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.