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) | 6.540 | 11.050 | 7.371 | 90.00 | 102.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.394 | 11.199 | 8.725 | 90.00 | 128.87 | 90.00 | -349.225 eV | 6.07% | Download CIF |
| MACE-OFF Best | P21 (4) | 6.635 | 11.591 | 6.846 | 90.00 | 96.57 | 90.00 | -65164.262 kJ/mol | 2.82% | Download CIF |
| UMA | P21 (4) | 6.069 | 14.040 | 6.503 | 90.00 | 92.26 | 90.00 | -348.626 eV | 8.65% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.076 | 10.544 | 9.221 | 90.00 | 122.40 | 90.00 | -351.519 eV | 7.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.694 | 11.147 | 8.935 | 90.00 | 121.00 | 90.00 | -65166.088 kJ/mol | 5.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.682 | 11.040 | 8.651 | 90.00 | 117.24 | 90.00 | -348.180 eV | 4.60% | 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.