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) | 6.412 | 14.569 | 19.144 | 90.00 | 105.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.284 | 14.344 | 18.830 | 90.00 | 105.94 | 90.00 | -1140.316 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 6.352 | 14.251 | 18.972 | 90.00 | 106.23 | 90.00 | -132495.977 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 6.406 | 14.560 | 19.154 | 90.00 | 105.14 | 90.00 | -1133.911 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.232 | 14.329 | 18.909 | 90.00 | 105.55 | 90.00 | -1140.322 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.220 | 13.968 | 18.193 | 90.00 | 100.67 | 90.00 | -132496.333 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.368 | 14.442 | 18.667 | 90.00 | 101.51 | 90.00 | -1133.793 eV | 1.00% | 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.