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) | 5.424 | 15.518 | 23.693 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.973 | 13.643 | 26.294 | 90.00 | 90.00 | 90.00 | -1253.889 eV | 5.23% | Download CIF |
| MACE-OFF | P212121 (19) | 5.119 | 15.123 | 23.147 | 90.00 | 90.00 | 90.00 | -143268.070 kJ/mol | 1.75% | Download CIF |
| UMA Best | P212121 (19) | 5.425 | 15.519 | 23.700 | 90.00 | 90.00 | 90.00 | -1248.418 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.025 | 14.449 | 24.332 | 90.00 | 90.00 | 90.00 | -1252.225 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.096 | 14.804 | 23.770 | 90.00 | 90.00 | 90.00 | -143267.960 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.244 | 15.049 | 23.855 | 90.00 | 90.00 | 90.00 | -1248.301 eV | 1.17% | 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.