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) | 7.408 | 6.185 | 9.796 | 90.00 | 107.99 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.721 | 6.881 | 9.387 | 90.00 | 99.53 | 90.00 | -253.889 eV | 4.90% | Download CIF |
| MACE-OFF | P21 (4) | 7.545 | 6.144 | 9.381 | 90.00 | 106.86 | 90.00 | -49005.916 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21 (4) | 7.455 | 6.227 | 9.851 | 90.00 | 107.94 | 90.00 | -252.376 eV | 0.32% | Download CIF |
| GAFF+MACE | P21 (4) | 6.610 | 6.849 | 9.514 | 90.00 | 98.15 | 90.00 | -253.892 eV | 4.98% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.552 | 6.127 | 9.392 | 90.00 | 106.83 | 90.00 | -49005.917 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21 (4) | 7.520 | 6.212 | 9.865 | 90.00 | 108.35 | 90.00 | -252.374 eV | 0.48% | 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.