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) | 9.118 | 9.252 | 20.444 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.916 | 9.165 | 19.885 | 90.00 | 90.00 | 90.00 | -1218.865 eV | 0.98% | Download CIF |
| MACE-OFF | P212121 (19) | 8.927 | 9.064 | 20.330 | 90.00 | 90.00 | 90.00 | -114776.665 kJ/mol | 0.78% | Download CIF |
| UMA | P212121 (19) | 9.157 | 9.179 | 20.485 | 90.00 | 90.00 | 90.00 | -1208.728 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.920 | 9.147 | 20.114 | 90.00 | 90.00 | 90.00 | -1218.643 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.916 | 8.963 | 20.090 | 90.00 | 90.00 | 90.00 | -114777.924 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 9.089 | 9.201 | 20.337 | 90.00 | 90.00 | 90.00 | -1210.352 eV | 0.23% | 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.