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) | 7.517 | 10.840 | 10.181 | 90.00 | 97.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.469 | 10.421 | 9.244 | 90.00 | 95.58 | 90.00 | -509.866 eV | 2.45% | Download CIF |
| MACE-OFF | P21/c (14) | 7.153 | 10.560 | 9.998 | 90.00 | 92.40 | 90.00 | -65659.070 kJ/mol | 2.00% | Download CIF |
| UMA Best | P21/c (14) | 7.514 | 10.807 | 10.156 | 90.00 | 97.48 | 90.00 | -509.059 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.308 | 10.672 | 9.448 | 90.00 | 93.71 | 90.00 | -509.691 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.131 | 10.623 | 9.954 | 90.00 | 91.29 | 90.00 | -65659.069 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.371 | 10.878 | 10.072 | 90.00 | 94.21 | 90.00 | -509.008 eV | 0.86% | 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.