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) | 6.283 | 6.005 | 13.003 | 90.00 | 91.56 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.315 | 6.086 | 13.540 | 90.00 | 90.85 | 90.00 | -283.459 eV | 1.07% | Download CIF |
| MACE-OFF Best | P21 (4) | 6.352 | 5.956 | 12.688 | 90.00 | 91.91 | 90.00 | -59726.096 kJ/mol | 0.75% | Download CIF |
| UMA | P21 (4) | 6.402 | 6.134 | 13.253 | 90.00 | 91.35 | 90.00 | -284.639 eV | 1.02% | Download CIF |
| GAFF+MACE | P21 (4) | 6.286 | 6.064 | 13.616 | 90.00 | 90.60 | 90.00 | -283.453 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.425 | 5.968 | 12.584 | 90.00 | 91.85 | 90.00 | -59726.095 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21 (4) | 6.415 | 6.225 | 13.107 | 90.00 | 90.07 | 90.00 | -284.602 eV | 1.23% | 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.