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) | 9.496 | 5.899 | 10.113 | 90.00 | 91.60 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.401 | 5.661 | 9.691 | 90.00 | 92.63 | 90.00 | -371.082 eV | 1.63% | Download CIF |
| MACE-OFF | P21 (4) | 9.218 | 5.682 | 10.017 | 90.00 | 92.20 | 90.00 | -34349.428 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21 (4) | 9.489 | 5.869 | 10.149 | 90.00 | 91.58 | 90.00 | -367.783 eV | 0.16% | Download CIF |
| GAFF+MACE | P21 (4) | 9.470 | 5.666 | 9.839 | 90.00 | 93.97 | 90.00 | -370.967 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.269 | 5.830 | 9.873 | 90.00 | 93.00 | 90.00 | -34349.339 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21 (4) | 9.459 | 5.982 | 10.035 | 90.00 | 93.00 | 90.00 | -367.667 eV | 0.56% | 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.