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) | 6.361 | 9.100 | 19.991 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.001 | 9.096 | 20.420 | 90.00 | 90.00 | 90.00 | -564.741 eV | 1.31% | Download CIF |
| MACE-OFF | P212121 (19) | 6.313 | 8.714 | 19.753 | 90.00 | 90.00 | 90.00 | -106686.424 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 6.392 | 9.161 | 20.039 | 90.00 | 90.00 | 90.00 | -825.622 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.520 | 8.519 | 19.517 | 90.00 | 90.00 | 90.00 | -830.823 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.183 | 9.089 | 19.040 | 90.00 | 90.00 | 90.00 | -107657.138 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.230 | 9.140 | 19.988 | 90.00 | 90.00 | 90.00 | -827.560 eV | 0.42% | 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.