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) | 9.230 | 7.223 | 15.442 | 90.00 | 96.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.024 | 7.165 | 15.431 | 90.00 | 95.30 | 90.00 | -720.013 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 8.990 | 7.014 | 15.246 | 90.00 | 96.33 | 90.00 | -64948.613 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 9.229 | 7.221 | 15.441 | 90.00 | 96.30 | 90.00 | -717.210 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.062 | 7.228 | 15.108 | 90.00 | 94.70 | 90.00 | -719.643 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.946 | 7.147 | 15.184 | 90.00 | 96.12 | 90.00 | -64948.561 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.251 | 7.191 | 15.220 | 90.00 | 96.80 | 90.00 | -717.156 eV | 0.40% | 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.