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 (4) | 5.630 | 6.028 | 17.632 | 90.00 | 92.56 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.476 | 5.814 | 17.507 | 90.00 | 91.80 | 90.00 | -396.384 eV | 1.24% | Download CIF |
| MACE-OFF | P21 (4) | 5.713 | 5.939 | 16.621 | 90.00 | 91.04 | 90.00 | -48792.941 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21 (4) | 5.587 | 5.990 | 17.486 | 90.00 | 92.44 | 90.00 | -395.091 eV | 0.38% | Download CIF |
| GAFF+MACE | P21 (4) | 5.466 | 5.811 | 17.518 | 90.00 | 92.43 | 90.00 | -396.380 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.678 | 6.049 | 16.415 | 90.00 | 91.96 | 90.00 | -48792.940 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21 (4) | 5.765 | 6.235 | 16.557 | 90.00 | 92.24 | 90.00 | -394.553 eV | 2.02% | 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.