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) | 10.240 | 19.078 | 10.623 | 90.00 | 91.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.870 | 17.233 | 11.564 | 90.00 | 93.71 | 90.00 | -1369.926 eV | 3.92% | Download CIF |
| MACE-OFF | P21/c (14) | 10.007 | 19.021 | 10.030 | 90.00 | 90.09 | 90.00 | -145758.183 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 10.222 | 19.105 | 10.424 | 90.00 | 90.87 | 90.00 | -1362.747 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.814 | 17.276 | 11.584 | 90.00 | 93.12 | 90.00 | -1369.920 eV | 3.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.840 | 19.082 | 10.186 | 90.00 | 93.82 | 90.00 | -145758.181 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.901 | 19.086 | 10.647 | 90.00 | 93.76 | 90.00 | -1362.724 eV | 0.83% | 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.