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 | P1 (1) | 7.263 | 10.856 | 12.909 | 81.80 | 78.74 | 84.59 | - | - | Download CIF |
| MACE | P1 (1) | 7.011 | 10.965 | 12.920 | 80.53 | 77.77 | 84.63 | -669.489 eV | 0.97% | Download CIF |
| MACE-OFF | P1 (1) | 7.094 | 10.607 | 12.674 | 82.10 | 79.45 | 84.07 | -65909.155 kJ/mol | 1.21% | Download CIF |
| UMA Best | P1 (1) | 7.266 | 10.861 | 12.916 | 81.80 | 78.74 | 84.59 | -666.411 eV | 0.03% | Download CIF |
| GAFF+MACE | P1 (1) | 6.934 | 11.104 | 12.869 | 80.72 | 78.00 | 85.57 | -669.463 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.066 | 10.493 | 12.770 | 82.67 | 79.68 | 83.89 | -65909.145 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P1 (1) | 7.261 | 10.662 | 13.101 | 82.08 | 79.24 | 84.43 | -666.383 eV | 0.64% | 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.