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) | 8.371 | 12.779 | 15.143 | 90.00 | 97.22 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 8.340 | 12.747 | 15.156 | 90.00 | 97.71 | 90.00 | -1119.313 eV | 0.16% | Download CIF |
| MACE-OFF | P21/c (14) | 8.812 | 12.209 | 12.803 | 90.00 | 92.19 | 90.00 | -113034.941 kJ/mol | 4.66% | Download CIF |
| UMA | P21/c (14) | 8.341 | 12.776 | 14.900 | 90.00 | 96.96 | 90.00 | -1116.624 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.007 | 12.451 | 14.480 | 90.00 | 106.02 | 90.00 | -1119.748 eV | 3.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.254 | 12.510 | 14.217 | 90.00 | 97.08 | 90.00 | -114381.044 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.356 | 12.705 | 14.953 | 90.00 | 97.15 | 90.00 | -1116.555 eV | 0.34% | 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.