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) | 13.051 | 9.533 | 20.391 | 90.00 | 101.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.910 | 9.423 | 20.155 | 90.00 | 101.95 | 90.00 | -1660.635 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 12.917 | 9.236 | 19.898 | 90.00 | 100.90 | 90.00 | -148645.717 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 13.053 | 9.534 | 20.398 | 90.00 | 101.10 | 90.00 | -1654.095 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.733 | 9.391 | 20.061 | 90.00 | 101.63 | 90.00 | -1660.168 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.794 | 9.280 | 20.071 | 90.00 | 100.07 | 90.00 | -148645.346 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.901 | 9.505 | 20.352 | 90.00 | 100.26 | 90.00 | -1653.845 eV | 0.35% | 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.