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) | 7.416 | 10.160 | 10.428 | 90.00 | 104.71 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.451 | 10.322 | 10.127 | 90.00 | 107.14 | 90.00 | -525.916 eV | 1.05% | Download CIF |
| MACE-OFF | P21 (4) | 7.330 | 9.873 | 10.277 | 90.00 | 104.34 | 90.00 | -70384.613 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21 (4) | 7.429 | 10.175 | 10.455 | 90.00 | 104.69 | 90.00 | -523.148 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 7.546 | 10.286 | 10.012 | 90.00 | 107.42 | 90.00 | -525.894 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.574 | 10.035 | 10.003 | 90.00 | 106.93 | 90.00 | -70384.521 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21 (4) | 7.616 | 10.224 | 10.272 | 90.00 | 105.52 | 90.00 | -523.065 eV | 0.88% | 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.