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) | 9.583 | 9.668 | 22.968 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.324 | 9.452 | 22.462 | 90.00 | 90.00 | 90.00 | -1448.130 eV | 1.19% | Download CIF |
| MACE-OFF | P212121 (19) | 9.395 | 9.433 | 22.395 | 90.00 | 90.00 | 90.00 | -149769.358 kJ/mol | 1.15% | Download CIF |
| UMA Best | P212121 (19) | 9.436 | 9.652 | 23.011 | 90.00 | 90.00 | 90.00 | -1444.436 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.265 | 9.330 | 22.370 | 90.00 | 90.00 | 90.00 | -1448.172 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.366 | 9.484 | 22.497 | 90.00 | 90.00 | 90.00 | -149769.324 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.436 | 9.615 | 22.987 | 90.00 | 90.00 | 90.00 | -1444.468 eV | 0.36% | 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.