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 | C2/c (15) | 14.639 | 6.441 | 13.265 | 90.00 | 99.14 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.655 | 6.085 | 12.638 | 90.00 | 99.43 | 90.00 | -947.139 eV | 1.75% | Download CIF |
| MACE-OFF | C2/c (15) | 14.617 | 6.279 | 12.679 | 90.00 | 98.26 | 90.00 | -103981.304 kJ/mol | 1.26% | Download CIF |
| UMA Best | C2/c (15) | 14.738 | 6.451 | 13.178 | 90.00 | 99.24 | 90.00 | -938.685 eV | 0.26% | Download CIF |
| GAFF+MACE | C2/m (12) | 14.086 | 6.408 | 6.370 | 90.00 | 97.93 | 90.00 | -473.533 eV | 9.49% | Download CIF |
| GAFF+MACE-OFF | C2/m (12) | 14.012 | 6.430 | 6.383 | 90.00 | 96.73 | 90.00 | -51990.665 kJ/mol | 9.61% | Download CIF |
| GAFF+UMA | C2/m (12) | 14.603 | 6.622 | 6.590 | 90.00 | 98.13 | 90.00 | -469.310 eV | 8.99% | 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.