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) | 5.681 | 20.889 | 16.921 | 90.00 | 95.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.732 | 20.257 | 16.362 | 90.00 | 92.18 | 90.00 | -1252.001 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 5.623 | 20.541 | 16.539 | 90.00 | 94.39 | 90.00 | -157495.122 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 5.681 | 20.891 | 16.927 | 90.00 | 95.65 | 90.00 | -1248.286 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.714 | 20.251 | 16.417 | 90.00 | 92.14 | 90.00 | -1252.002 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.100 | 20.733 | 17.847 | 90.00 | 100.40 | 90.00 | -157494.886 kJ/mol | 3.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.335 | 20.633 | 18.188 | 90.00 | 102.45 | 90.00 | -1247.970 eV | 3.10% | 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.