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 (4) | 9.523 | 5.419 | 26.034 | 90.00 | 95.63 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.968 | 5.265 | 25.403 | 90.00 | 96.49 | 90.00 | -843.393 eV | 1.93% | Download CIF |
| MACE-OFF | P21 (4) | 9.380 | 5.327 | 25.920 | 90.00 | 95.59 | 90.00 | -106999.348 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21 (4) | 9.430 | 5.413 | 25.844 | 90.00 | 95.62 | 90.00 | -841.273 eV | 0.30% | Download CIF |
| GAFF+MACE | P21 (4) | 9.363 | 5.363 | 25.015 | 90.00 | 98.44 | 90.00 | -843.030 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.307 | 5.309 | 25.468 | 90.00 | 97.35 | 90.00 | -106999.449 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21 (4) | 9.811 | 5.297 | 25.705 | 90.00 | 98.78 | 90.00 | -840.995 eV | 1.38% | 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.