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) | 13.000 | 7.561 | 17.007 | 90.00 | 111.41 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.849 | 7.269 | 16.682 | 90.00 | 111.22 | 90.00 | -1059.652 eV | 1.17% | Download CIF |
| MACE-OFF | P21 (4) | 12.783 | 7.334 | 16.712 | 90.00 | 111.48 | 90.00 | -114715.127 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21 (4) | 13.001 | 7.562 | 17.009 | 90.00 | 111.40 | 90.00 | -1054.910 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 12.841 | 7.187 | 16.791 | 90.00 | 110.81 | 90.00 | -1059.652 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.772 | 7.284 | 16.833 | 90.00 | 111.25 | 90.00 | -114715.112 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21 (4) | 12.812 | 7.269 | 17.550 | 90.00 | 110.15 | 90.00 | -1054.751 eV | 1.53% | 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.