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) | 7.900 | 15.380 | 15.233 | 90.00 | 116.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.975 | 15.389 | 15.627 | 90.00 | 117.64 | 90.00 | -1171.090 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 7.831 | 15.484 | 14.982 | 90.00 | 115.05 | 90.00 | -177567.512 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 7.952 | 15.460 | 15.352 | 90.00 | 116.06 | 90.00 | -1165.491 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.265 | 15.375 | 15.415 | 90.00 | 118.97 | 90.00 | -1171.215 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.209 | 15.639 | 14.403 | 90.00 | 116.45 | 90.00 | -177567.455 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.350 | 15.532 | 15.471 | 90.00 | 117.68 | 90.00 | -1165.395 eV | 1.52% | 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.