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) | 10.084 | 7.551 | 19.234 | 90.00 | 111.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.756 | 7.129 | 19.749 | 90.00 | 113.60 | 90.00 | -903.692 eV | 2.08% | Download CIF |
| MACE-OFF | P21/c (14) | 9.954 | 7.300 | 18.457 | 90.00 | 113.14 | 90.00 | -89473.424 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 10.080 | 7.441 | 19.041 | 90.00 | 112.86 | 90.00 | -898.826 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.812 | 7.040 | 19.902 | 90.00 | 114.42 | 90.00 | -903.699 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.006 | 7.281 | 18.654 | 90.00 | 114.61 | 90.00 | -89473.347 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.174 | 7.303 | 19.257 | 90.00 | 113.86 | 90.00 | -898.738 eV | 0.90% | 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.