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) | 8.521 | 12.624 | 18.144 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.351 | 12.386 | 17.835 | 90.00 | 90.00 | 90.00 | -1262.347 eV | 0.93% | Download CIF |
| MACE-OFF | P212121 (19) | 7.060 | 11.984 | 15.315 | 90.00 | 90.00 | 90.00 | -113110.771 kJ/mol | 6.30% | Download CIF |
| UMA | P212121 (19) | 8.478 | 12.479 | 17.796 | 90.00 | 90.00 | 90.00 | -1258.240 eV | 0.59% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.407 | 12.408 | 17.781 | 90.00 | 90.00 | 90.00 | -1262.192 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.420 | 12.480 | 17.332 | 90.00 | 90.00 | 90.00 | -114888.726 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 8.523 | 12.515 | 17.805 | 90.00 | 90.00 | 90.00 | -1258.152 eV | 0.46% | 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.