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) | 9.312 | 9.733 | 26.550 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.190 | 9.554 | 26.187 | 90.00 | 90.00 | 90.00 | -1547.130 eV | 0.75% | Download CIF |
| MACE-OFF | P212121 (19) | 9.117 | 9.590 | 26.321 | 90.00 | 90.00 | 90.00 | -168415.289 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 9.232 | 9.675 | 26.479 | 90.00 | 90.00 | 90.00 | -1542.986 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.347 | 9.589 | 25.109 | 90.00 | 90.00 | 90.00 | -1547.045 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.245 | 9.507 | 25.015 | 90.00 | 90.00 | 90.00 | -168415.596 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.429 | 9.652 | 25.155 | 90.00 | 90.00 | 90.00 | -1543.032 eV | 1.22% | 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.