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) | 6.029 | 7.667 | 10.017 | 90.00 | 105.04 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.895 | 7.574 | 9.608 | 90.00 | 107.10 | 90.00 | -303.402 eV | 1.44% | Download CIF |
| MACE-OFF | P21 (4) | 5.759 | 7.577 | 9.879 | 90.00 | 104.62 | 90.00 | -36318.211 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21 (4) | 6.004 | 7.640 | 10.006 | 90.00 | 104.99 | 90.00 | -302.236 eV | 0.15% | Download CIF |
| GAFF+MACE | P21 (4) | 6.020 | 7.178 | 9.821 | 90.00 | 102.81 | 90.00 | -303.310 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.988 | 6.991 | 10.188 | 90.00 | 104.18 | 90.00 | -36318.143 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21 (4) | 6.094 | 7.336 | 10.301 | 90.00 | 105.08 | 90.00 | -302.176 eV | 1.38% | 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.