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 | Cc (9) | 13.731 | 7.638 | 11.675 | 90.00 | 104.25 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 13.324 | 7.489 | 11.672 | 90.00 | 103.69 | 90.00 | -753.150 eV | 0.88% | Download CIF |
| MACE-OFF | Cc (9) | 13.738 | 7.576 | 11.631 | 90.00 | 104.77 | 90.00 | -109106.521 kJ/mol | 0.25% | Download CIF |
| UMA Best | Cc (9) | 13.740 | 7.640 | 11.683 | 90.00 | 104.26 | 90.00 | -751.332 eV | 0.03% | Download CIF |
| GAFF+MACE | Cc (9) | 14.400 | 6.845 | 11.486 | 90.00 | 103.58 | 90.00 | -753.386 eV | 2.87% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 14.017 | 7.320 | 11.683 | 90.00 | 104.52 | 90.00 | -109106.523 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | Cc (9) | 14.142 | 7.255 | 11.739 | 90.00 | 103.78 | 90.00 | -751.332 eV | 1.47% | 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.