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) | 5.186 | 10.580 | 25.846 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.134 | 10.410 | 25.511 | 90.00 | 90.00 | 90.00 | -1003.721 eV | 0.65% | Download CIF |
| MACE-OFF | P212121 (19) | 4.959 | 10.389 | 25.744 | 90.00 | 90.00 | 90.00 | -115348.890 kJ/mol | 1.10% | Download CIF |
| UMA Best | P212121 (19) | 5.201 | 10.617 | 25.888 | 90.00 | 90.00 | 90.00 | -1001.475 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.095 | 10.414 | 25.442 | 90.00 | 90.00 | 90.00 | -1003.551 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.063 | 10.387 | 25.631 | 90.00 | 90.00 | 90.00 | -115348.820 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.188 | 10.700 | 25.706 | 90.00 | 90.00 | 90.00 | -1001.414 eV | 0.29% | 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.