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) | 5.018 | 17.306 | 11.580 | 90.00 | 94.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.979 | 17.386 | 11.300 | 90.00 | 94.92 | 90.00 | -714.024 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 5.068 | 17.229 | 11.331 | 90.00 | 96.23 | 90.00 | -95057.651 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 5.033 | 17.399 | 11.639 | 90.00 | 94.44 | 90.00 | -711.041 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.122 | 17.583 | 10.955 | 90.00 | 95.70 | 90.00 | -714.042 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.257 | 17.135 | 10.996 | 90.00 | 95.19 | 90.00 | -95057.566 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.214 | 17.389 | 11.306 | 90.00 | 94.20 | 90.00 | -710.950 eV | 1.15% | 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.