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) | 6.210 | 5.395 | 16.929 | 90.00 | 96.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.883 | 5.212 | 16.701 | 90.00 | 98.67 | 90.00 | -383.202 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 5.971 | 5.351 | 16.743 | 90.00 | 94.02 | 90.00 | -39102.682 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 6.209 | 5.398 | 16.930 | 90.00 | 96.84 | 90.00 | -383.684 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.846 | 5.278 | 16.557 | 90.00 | 97.71 | 90.00 | -383.181 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.963 | 5.350 | 16.804 | 90.00 | 93.95 | 90.00 | -39102.711 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.128 | 5.417 | 17.020 | 90.00 | 96.48 | 90.00 | -383.635 eV | 0.40% | 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.