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) | 7.543 | 13.027 | 20.551 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.565 | 12.593 | 20.023 | 90.00 | 90.00 | 90.00 | -1431.593 eV | 1.03% | Download CIF |
| MACE-OFF | P212121 (19) | 7.361 | 12.807 | 20.183 | 90.00 | 90.00 | 90.00 | -133520.474 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 7.546 | 13.030 | 20.556 | 90.00 | 90.00 | 90.00 | -1425.262 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.586 | 12.580 | 19.972 | 90.00 | 90.00 | 90.00 | -1431.603 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.371 | 12.750 | 20.270 | 90.00 | 90.00 | 90.00 | -133520.458 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.578 | 12.853 | 20.671 | 90.00 | 90.00 | 90.00 | -1425.162 eV | 0.40% | 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.