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) | 6.881 | 15.110 | 19.751 | 90.00 | 101.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.634 | 14.382 | 19.879 | 90.00 | 101.93 | 90.00 | -1364.458 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 6.779 | 14.625 | 19.143 | 90.00 | 100.02 | 90.00 | -143465.172 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 6.892 | 14.995 | 19.647 | 90.00 | 100.92 | 90.00 | -1356.991 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.682 | 14.379 | 19.793 | 90.00 | 101.90 | 90.00 | -1364.454 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.778 | 14.367 | 19.398 | 90.00 | 100.91 | 90.00 | -143465.240 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.851 | 14.639 | 19.926 | 90.00 | 101.35 | 90.00 | -1357.046 eV | 0.75% | 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.