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 | Pbcn (60) | 18.136 | 7.335 | 14.599 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 18.830 | 7.225 | 14.145 | 90.00 | 90.00 | 90.00 | -1275.910 eV | 1.41% | Download CIF |
| MACE-OFF | Pbcn (60) | 18.330 | 7.174 | 14.408 | 90.00 | 90.00 | 90.00 | -168858.661 kJ/mol | 0.76% | Download CIF |
| UMA Best | Pbcn (60) | 18.219 | 7.358 | 14.612 | 90.00 | 90.00 | 90.00 | -1270.675 eV | 0.14% | Download CIF |
| GAFF+MACE | Pbcn (60) | 18.798 | 7.238 | 14.143 | 90.00 | 90.00 | 90.00 | -1275.857 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 18.125 | 7.206 | 14.387 | 90.00 | 90.00 | 90.00 | -168858.658 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | Pbcn (60) | 18.010 | 7.414 | 14.597 | 90.00 | 90.00 | 90.00 | -1270.252 eV | 0.30% | 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.