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) | 6.109 | 11.749 | 10.846 | 90.00 | 105.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.449 | 10.764 | 10.984 | 90.00 | 106.93 | 90.00 | -507.621 eV | 2.71% | Download CIF |
| MACE-OFF | P21/c (14) | 5.890 | 11.582 | 10.869 | 90.00 | 104.88 | 90.00 | -76005.012 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 6.152 | 11.834 | 10.926 | 90.00 | 105.13 | 90.00 | -504.995 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.436 | 10.750 | 11.196 | 90.00 | 109.02 | 90.00 | -507.597 eV | 3.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.699 | 12.095 | 10.857 | 90.00 | 107.74 | 90.00 | -76005.006 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.954 | 12.494 | 10.914 | 90.00 | 107.19 | 90.00 | -504.766 eV | 1.78% | 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.