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) | 4.978 | 6.974 | 17.991 | 90.00 | 94.69 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.050 | 6.944 | 16.885 | 90.00 | 97.35 | 90.00 | -384.577 eV | 1.58% | Download CIF |
| MACE-OFF | P21 (4) | 4.971 | 6.680 | 18.193 | 90.00 | 95.03 | 90.00 | -63627.714 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21 (4) | 4.982 | 6.986 | 18.015 | 90.00 | 94.70 | 90.00 | -382.793 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 5.300 | 7.178 | 15.633 | 90.00 | 90.60 | 90.00 | -384.567 eV | 4.13% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.978 | 6.668 | 18.128 | 90.00 | 94.25 | 90.00 | -63627.718 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21 (4) | 4.890 | 7.244 | 18.048 | 90.00 | 90.55 | 90.00 | -382.725 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.