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) | 6.473 | 9.520 | 30.961 | 90.00 | 100.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.294 | 9.209 | 29.693 | 90.00 | 100.08 | 90.00 | -1269.700 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 6.544 | 9.480 | 30.106 | 90.00 | 101.08 | 90.00 | -161798.432 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 6.534 | 9.586 | 31.361 | 90.00 | 101.17 | 90.00 | -1262.883 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.295 | 9.398 | 27.704 | 90.00 | 97.60 | 90.00 | -1269.823 eV | 2.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.476 | 9.416 | 29.761 | 90.00 | 101.67 | 90.00 | -161797.956 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.679 | 9.615 | 30.591 | 90.00 | 102.58 | 90.00 | -1262.007 eV | 1.07% | 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.