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) | 13.633 | 7.713 | 21.040 | 90.00 | 95.20 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.508 | 7.609 | 20.444 | 90.00 | 94.24 | 90.00 | -1466.879 eV | 0.94% | Download CIF |
| MACE-OFF | P21 (4) | 13.554 | 7.522 | 20.776 | 90.00 | 95.76 | 90.00 | -156092.334 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21 (4) | 13.637 | 7.714 | 21.045 | 90.00 | 95.21 | 90.00 | -1463.804 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 14.315 | 7.542 | 19.678 | 90.00 | 94.51 | 90.00 | -1467.062 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.733 | 7.210 | 21.089 | 90.00 | 95.72 | 90.00 | -156092.259 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21 (4) | 13.898 | 7.355 | 21.455 | 90.00 | 95.90 | 90.00 | -1463.467 eV | 1.49% | 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.