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) | 8.395 | 14.767 | 20.845 | 90.00 | 92.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.278 | 14.984 | 20.778 | 90.00 | 92.36 | 90.00 | -1725.046 eV | 0.54% | Download CIF |
| MACE-OFF | P21/c (14) | 8.333 | 14.719 | 20.827 | 90.00 | 92.73 | 90.00 | -219803.456 kJ/mol | 0.23% | Download CIF |
| UMA Best | P21/c (14) | 8.398 | 14.774 | 20.857 | 90.00 | 92.30 | 90.00 | -1720.947 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.108 | 15.833 | 20.071 | 90.00 | 93.97 | 90.00 | -1725.665 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.224 | 14.877 | 20.777 | 90.00 | 92.65 | 90.00 | -219803.497 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.332 | 14.993 | 20.898 | 90.00 | 91.48 | 90.00 | -1720.771 eV | 0.50% | 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.