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) | 5.873 | 16.378 | 19.669 | 90.00 | 100.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.026 | 15.796 | 19.758 | 90.00 | 94.15 | 90.00 | -1305.659 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 5.983 | 15.557 | 19.678 | 90.00 | 101.00 | 90.00 | -145072.846 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 5.891 | 16.440 | 19.755 | 90.00 | 100.26 | 90.00 | -1301.893 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.067 | 15.336 | 20.052 | 90.00 | 92.88 | 90.00 | -1305.696 eV | 2.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.015 | 15.311 | 19.610 | 90.00 | 97.82 | 90.00 | -145072.666 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.169 | 15.451 | 20.078 | 90.00 | 96.38 | 90.00 | -1301.445 eV | 2.49% | 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.