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) | 10.790 | 10.165 | 16.772 | 90.00 | 105.08 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.556 | 10.415 | 15.839 | 90.00 | 99.73 | 90.00 | -1185.047 eV | 2.19% | Download CIF |
| MACE-OFF | P21 (4) | 10.247 | 10.164 | 16.931 | 90.00 | 106.28 | 90.00 | -150645.253 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21 (4) | 10.792 | 10.174 | 16.885 | 90.00 | 104.47 | 90.00 | -1181.842 eV | 0.19% | Download CIF |
| GAFF+MACE | P21 (4) | 10.230 | 10.194 | 16.796 | 90.00 | 103.55 | 90.00 | -1184.896 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.993 | 10.109 | 17.386 | 90.00 | 104.77 | 90.00 | -150645.276 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21 (4) | 10.507 | 10.105 | 17.678 | 90.00 | 105.99 | 90.00 | -1181.616 eV | 1.52% | 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.