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 | P21/c (14) | 10.631 | 9.357 | 21.072 | 90.00 | 92.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.865 | 9.473 | 21.077 | 90.00 | 93.44 | 90.00 | -1417.153 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 10.368 | 9.189 | 20.793 | 90.00 | 92.31 | 90.00 | -155804.387 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 10.599 | 9.337 | 21.010 | 90.00 | 92.08 | 90.00 | -1416.260 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.651 | 9.399 | 21.281 | 90.00 | 93.25 | 90.00 | -1417.151 eV | 0.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.299 | 9.150 | 20.944 | 90.00 | 92.59 | 90.00 | -155804.389 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.470 | 9.254 | 21.257 | 90.00 | 92.43 | 90.00 | -1416.169 eV | 0.61% | 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.