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) | 10.058 | 26.272 | 11.007 | 90.00 | 104.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.736 | 24.606 | 11.279 | 90.00 | 103.98 | 90.00 | -1869.289 eV | 2.02% | Download CIF |
| MACE-OFF | P21/c (14) | 9.736 | 25.854 | 10.560 | 90.00 | 102.72 | 90.00 | -194160.550 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 10.042 | 26.255 | 10.989 | 90.00 | 104.12 | 90.00 | -1864.601 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.730 | 24.394 | 11.390 | 90.00 | 104.43 | 90.00 | -1869.086 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.920 | 24.664 | 11.281 | 90.00 | 104.81 | 90.00 | -194159.938 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.099 | 24.650 | 11.629 | 90.00 | 106.28 | 90.00 | -1864.247 eV | 2.23% | 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.