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) | 5.650 | 5.420 | 11.050 | 90.00 | 92.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.560 | 5.401 | 12.802 | 90.00 | 113.29 | 90.00 | -216.881 eV | 4.91% | Download CIF |
| MACE-OFF | P21/c (14) | 4.955 | 5.640 | 11.644 | 90.00 | 112.61 | 90.00 | -34777.589 kJ/mol | 5.50% | Download CIF |
| UMA Best | P21 (4) | 5.612 | 5.416 | 11.036 | 90.00 | 92.39 | 90.00 | -215.846 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.561 | 5.384 | 12.802 | 90.00 | 113.15 | 90.00 | -216.881 eV | 4.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.798 | 5.669 | 10.922 | 90.00 | 117.35 | 90.00 | -34924.247 kJ/mol | 3.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.589 | 5.487 | 11.982 | 90.00 | 114.43 | 90.00 | -215.845 eV | 3.84% | 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.