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) | 5.336 | 19.229 | 5.602 | 90.00 | 97.33 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.218 | 19.268 | 5.451 | 90.00 | 96.40 | 90.00 | -383.329 eV | 0.94% | Download CIF |
| MACE-OFF | P21 (4) | 5.194 | 18.852 | 5.454 | 90.00 | 99.52 | 90.00 | -41526.748 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21 (4) | 5.311 | 19.201 | 5.571 | 90.00 | 97.29 | 90.00 | -381.004 eV | 0.20% | Download CIF |
| GAFF+MACE | P21 (4) | 5.081 | 19.420 | 5.490 | 90.00 | 97.33 | 90.00 | -383.331 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.049 | 18.650 | 5.675 | 90.00 | 99.33 | 90.00 | -41526.734 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21 (4) | 5.126 | 18.874 | 5.752 | 90.00 | 98.17 | 90.00 | -380.967 eV | 1.49% | 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.