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) | 14.950 | 8.349 | 14.292 | 90.00 | 94.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.283 | 8.211 | 13.980 | 90.00 | 95.27 | 90.00 | -1161.747 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 14.526 | 8.215 | 14.117 | 90.00 | 93.98 | 90.00 | -143004.189 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 14.956 | 8.352 | 14.299 | 90.00 | 94.19 | 90.00 | -1152.363 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.240 | 8.089 | 14.070 | 90.00 | 95.16 | 90.00 | -1161.743 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.431 | 8.098 | 14.301 | 90.00 | 93.67 | 90.00 | -143004.190 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.689 | 8.133 | 14.825 | 90.00 | 92.52 | 90.00 | -1152.400 eV | 1.50% | 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.