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) | 6.924 | 12.874 | 16.365 | 90.00 | 100.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.689 | 13.074 | 14.908 | 90.00 | 94.45 | 90.00 | -977.791 eV | 4.11% | Download CIF |
| MACE-OFF | P21/c (14) | 7.121 | 12.563 | 15.523 | 90.00 | 95.25 | 90.00 | -131869.516 kJ/mol | 2.19% | Download CIF |
| UMA Best | P21/c (14) | 6.925 | 12.885 | 16.374 | 90.00 | 100.13 | 90.00 | -974.104 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.780 | 13.023 | 14.621 | 90.00 | 93.34 | 90.00 | -977.740 eV | 4.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.154 | 12.505 | 15.524 | 90.00 | 95.37 | 90.00 | -131869.524 kJ/mol | 2.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.943 | 12.744 | 16.161 | 90.00 | 99.89 | 90.00 | -974.142 eV | 0.45% | 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.