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 | P1 (1) | 6.583 | 9.411 | 14.519 | 93.70 | 91.47 | 90.06 | - | - | Download CIF |
| MACE | P1 (1) | 6.384 | 9.291 | 14.200 | 93.59 | 91.41 | 90.05 | -610.709 eV | 1.10% | Download CIF |
| MACE-OFF | P1 (1) | 6.539 | 9.199 | 14.255 | 93.35 | 91.02 | 90.18 | -61514.415 kJ/mol | 0.88% | Download CIF |
| UMA Best | P1 (1) | 6.557 | 9.396 | 14.488 | 93.67 | 91.58 | 90.07 | -609.482 eV | 0.14% | Download CIF |
| GAFF+MACE | P1 (1) | 6.508 | 9.302 | 13.643 | 86.40 | 87.00 | 89.92 | -610.758 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.771 | 9.268 | 13.755 | 93.71 | 92.76 | 90.16 | -61514.339 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P1 (1) | 6.646 | 9.396 | 13.983 | 93.73 | 93.20 | 90.06 | -609.403 eV | 0.97% | 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.