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) | 8.443 | 25.121 | 9.541 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.420 | 24.772 | 9.559 | 90.00 | 90.00 | 90.00 | -1314.240 eV | 0.31% | Download CIF |
| MACE-OFF | Pbca (61) | 8.014 | 25.671 | 9.361 | 90.00 | 90.00 | 90.00 | -161906.821 kJ/mol | 1.53% | Download CIF |
| UMA Best | Pbca (61) | 8.445 | 25.126 | 9.546 | 90.00 | 90.00 | 90.00 | -1309.570 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.245 | 30.505 | 8.635 | 90.00 | 90.00 | 90.00 | -1314.745 eV | 7.52% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.576 | 28.575 | 8.623 | 90.00 | 90.00 | 90.00 | -161906.228 kJ/mol | 5.61% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.083 | 27.789 | 8.861 | 90.00 | 90.00 | 90.00 | -1308.968 eV | 3.67% | 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.