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) | 15.489 | 5.789 | 23.338 | 90.00 | 110.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.460 | 5.745 | 23.293 | 90.00 | 110.97 | 90.00 | -1332.613 eV | 0.20% | Download CIF |
| MACE-OFF | P21/c (14) | 15.540 | 5.556 | 23.298 | 90.00 | 112.84 | 90.00 | -145622.142 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 15.498 | 5.791 | 23.342 | 90.00 | 110.81 | 90.00 | -1330.073 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.545 | 5.571 | 23.684 | 90.00 | 111.47 | 90.00 | -1332.634 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.695 | 5.457 | 23.517 | 90.00 | 112.92 | 90.00 | -145622.129 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.728 | 5.635 | 23.530 | 90.00 | 110.28 | 90.00 | -1330.059 eV | 0.89% | 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.