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) | 12.284 | 17.594 | 6.134 | 90.00 | 94.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.699 | 17.407 | 5.921 | 90.00 | 93.04 | 90.00 | -828.334 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 12.188 | 17.383 | 6.090 | 90.00 | 94.64 | 90.00 | -121175.252 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 12.350 | 17.712 | 6.140 | 90.00 | 95.01 | 90.00 | -823.245 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.698 | 17.440 | 5.884 | 90.00 | 94.59 | 90.00 | -828.293 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.360 | 17.021 | 6.204 | 90.00 | 100.46 | 90.00 | -121174.968 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.439 | 17.581 | 6.252 | 90.00 | 100.29 | 90.00 | -823.063 eV | 1.07% | 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.