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) | 11.160 | 5.620 | 27.500 | 90.00 | 90.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.902 | 5.511 | 26.765 | 90.00 | 91.86 | 90.00 | -1094.270 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 9.884 | 5.272 | 27.267 | 90.00 | 99.32 | 90.00 | -98971.652 kJ/mol | 3.90% | Download CIF |
| UMA | P21/c (14) | 11.042 | 5.481 | 27.117 | 90.00 | 91.28 | 90.00 | -1089.129 eV | 0.89% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.098 | 5.622 | 26.551 | 90.00 | 91.20 | 90.00 | -1093.907 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.653 | 5.466 | 26.247 | 90.00 | 90.74 | 90.00 | -100270.843 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.139 | 5.594 | 26.983 | 90.00 | 90.55 | 90.00 | -1088.814 eV | 0.43% | 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.