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) | 10.520 | 13.436 | 15.235 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.411 | 13.651 | 14.796 | 90.00 | 90.00 | 90.00 | -1290.992 eV | 0.92% | Download CIF |
| MACE-OFF | Pbca (61) | 10.646 | 13.200 | 14.615 | 90.00 | 90.00 | 90.00 | -255510.132 kJ/mol | 1.17% | Download CIF |
| UMA Best | Pbca (61) | 10.657 | 13.594 | 15.434 | 90.00 | 90.00 | 90.00 | -1286.936 eV | 0.63% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.149 | 16.132 | 16.487 | 90.00 | 90.00 | 90.00 | -1300.172 eV | 7.29% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.402 | 13.902 | 16.488 | 90.00 | 90.00 | 90.00 | -255507.486 kJ/mol | 3.72% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.036 | 15.570 | 16.664 | 90.00 | 90.00 | 90.00 | -1284.007 eV | 6.56% | 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.