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 | Pbca (61) | 8.292 | 27.953 | 16.141 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 8.245 | 27.874 | 16.130 | 90.00 | 90.00 | 90.00 | -2301.131 eV | 0.15% | Download CIF |
| MACE-OFF | Pbca (61) | 8.101 | 27.548 | 15.686 | 90.00 | 90.00 | 90.00 | -378408.633 kJ/mol | 1.10% | Download CIF |
| UMA | Pbca (61) | 8.251 | 27.893 | 16.032 | 90.00 | 90.00 | 90.00 | -2287.385 eV | 0.23% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.056 | 27.352 | 16.255 | 90.00 | 90.00 | 90.00 | -2301.361 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.068 | 26.859 | 15.783 | 90.00 | 90.00 | 90.00 | -378408.999 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.288 | 27.639 | 16.114 | 90.00 | 90.00 | 90.00 | -2287.005 eV | 0.22% | 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.