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/c (14) | 7.476 | 24.268 | 12.800 | 90.00 | 125.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.557 | 23.997 | 12.420 | 90.00 | 125.20 | 90.00 | -1278.390 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 7.197 | 23.759 | 12.580 | 90.00 | 124.20 | 90.00 | -126527.628 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 7.363 | 24.163 | 12.681 | 90.00 | 124.63 | 90.00 | -1272.269 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.474 | 23.533 | 11.939 | 90.00 | 118.49 | 90.00 | -1278.083 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.136 | 23.437 | 11.973 | 90.00 | 118.44 | 90.00 | -126527.664 kJ/mol | 3.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.298 | 24.059 | 12.131 | 90.00 | 119.79 | 90.00 | -1272.189 eV | 1.90% | 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.