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) | 11.533 | 7.576 | 15.309 | 90.00 | 98.68 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.053 | 7.478 | 15.413 | 90.00 | 97.95 | 90.00 | -935.782 eV | 1.09% | Download CIF |
| MACE-OFF | P21 (4) | 11.212 | 7.528 | 15.321 | 90.00 | 98.83 | 90.00 | -126443.633 kJ/mol | 0.60% | Download CIF |
| UMA | P21 (4) | 11.487 | 7.521 | 15.553 | 90.00 | 100.29 | 90.00 | -931.372 eV | 0.60% | Download CIF |
| GAFF+MACE | P21 (4) | 11.118 | 7.499 | 15.210 | 90.00 | 98.47 | 90.00 | -935.755 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.095 | 7.509 | 15.147 | 90.00 | 100.09 | 90.00 | -126443.891 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA Best | P21 (4) | 11.529 | 7.572 | 15.334 | 90.00 | 99.43 | 90.00 | -931.181 eV | 0.11% | 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.