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) | 15.324 | 8.244 | 21.058 | 90.00 | 133.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.920 | 8.024 | 21.004 | 90.00 | 133.32 | 90.00 | -1308.800 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 14.819 | 8.000 | 20.454 | 90.00 | 132.07 | 90.00 | -139334.253 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 15.227 | 8.182 | 20.931 | 90.00 | 133.14 | 90.00 | -1304.809 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.959 | 7.988 | 20.960 | 90.00 | 133.21 | 90.00 | -1308.734 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.950 | 7.950 | 20.856 | 90.00 | 132.68 | 90.00 | -139334.150 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.136 | 8.131 | 21.111 | 90.00 | 133.14 | 90.00 | -1304.698 eV | 0.49% | 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.