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) | 5.773 | 7.358 | 14.771 | 90.00 | 97.12 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.840 | 7.303 | 14.180 | 90.00 | 94.38 | 90.00 | -438.149 eV | 1.24% | Download CIF |
| MACE-OFF | P21 (4) | 5.643 | 7.151 | 14.730 | 90.00 | 96.97 | 90.00 | -46682.301 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21 (4) | 5.790 | 7.384 | 14.823 | 90.00 | 97.13 | 90.00 | -437.803 eV | 0.17% | Download CIF |
| GAFF+MACE | P21 (4) | 5.663 | 7.626 | 14.110 | 90.00 | 93.45 | 90.00 | -438.113 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.496 | 7.367 | 14.617 | 90.00 | 97.80 | 90.00 | -46682.262 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21 (4) | 5.598 | 7.727 | 14.723 | 90.00 | 98.09 | 90.00 | -437.737 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.