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) | 14.518 | 17.661 | 18.320 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 14.473 | 17.658 | 18.385 | 90.00 | 90.00 | 90.00 | -2878.519 eV | 0.11% | Download CIF |
| MACE-OFF | P212121 (19) | 14.301 | 17.507 | 18.262 | 90.00 | 90.00 | 90.00 | -535270.731 kJ/mol | 0.45% | Download CIF |
| UMA | P212121 (19) | 14.538 | 17.746 | 18.390 | 90.00 | 90.00 | 90.00 | -2869.213 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 14.488 | 17.141 | 18.969 | 90.00 | 90.00 | 90.00 | -2878.716 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 14.561 | 16.728 | 18.623 | 90.00 | 90.00 | 90.00 | -535270.084 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P212121 (19) | 14.559 | 17.644 | 18.557 | 90.00 | 90.00 | 90.00 | -2869.100 eV | 0.28% | 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.