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) | 8.062 | 17.887 | 11.894 | 90.00 | 126.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.103 | 17.371 | 11.750 | 90.00 | 125.94 | 90.00 | -989.612 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 8.015 | 17.843 | 11.655 | 90.00 | 127.81 | 90.00 | -113466.722 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 8.066 | 17.903 | 11.902 | 90.00 | 126.95 | 90.00 | -985.517 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.941 | 17.408 | 11.646 | 90.00 | 123.25 | 90.00 | -989.615 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.039 | 17.765 | 11.672 | 90.00 | 127.87 | 90.00 | -113466.685 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.028 | 17.816 | 11.915 | 90.00 | 126.19 | 90.00 | -985.476 eV | 0.23% | 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.