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) | 5.434 | 9.841 | 10.366 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.429 | 9.909 | 10.205 | 90.00 | 90.00 | 90.00 | -394.161 eV | 0.39% | Download CIF |
| MACE-OFF Best | P212121 (19) | 5.384 | 9.754 | 10.325 | 90.00 | 90.00 | 90.00 | -67462.010 kJ/mol | 0.37% | Download CIF |
| UMA | P212121 (19) | 5.506 | 9.986 | 10.358 | 90.00 | 90.00 | 90.00 | -393.306 eV | 0.48% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.284 | 10.189 | 10.251 | 90.00 | 90.00 | 90.00 | -394.146 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.278 | 10.146 | 10.248 | 90.00 | 90.00 | 90.00 | -67461.959 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.372 | 10.254 | 10.391 | 90.00 | 90.00 | 90.00 | -393.234 eV | 0.93% | 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.