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 | P21/c (14) | 12.360 | 21.146 | 24.918 | 90.00 | 109.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.092 | 21.164 | 24.087 | 90.00 | 109.80 | 90.00 | -4051.004 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 12.318 | 20.855 | 24.502 | 90.00 | 110.07 | 90.00 | -432719.403 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 12.340 | 21.068 | 24.789 | 90.00 | 109.89 | 90.00 | -4034.165 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.164 | 21.470 | 23.683 | 90.00 | 111.30 | 90.00 | -4050.408 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.157 | 20.734 | 24.315 | 90.00 | 109.95 | 90.00 | -432719.397 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.242 | 20.999 | 24.594 | 90.00 | 110.20 | 90.00 | -4034.093 eV | 0.54% | 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.