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) | 8.090 | 23.706 | 8.442 | 90.00 | 115.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.573 | 23.099 | 7.873 | 90.00 | 110.32 | 90.00 | -959.317 eV | 3.05% | Download CIF |
| MACE-OFF | P21/c (14) | 7.861 | 22.928 | 8.265 | 90.00 | 114.21 | 90.00 | -112026.602 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 8.047 | 23.518 | 8.389 | 90.00 | 114.92 | 90.00 | -954.957 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.559 | 23.036 | 7.885 | 90.00 | 110.18 | 90.00 | -959.355 eV | 3.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.845 | 22.737 | 8.299 | 90.00 | 113.95 | 90.00 | -112026.586 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.895 | 23.141 | 8.408 | 90.00 | 114.10 | 90.00 | -954.985 eV | 0.96% | 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.