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) | 7.342 | 10.088 | 16.151 | 90.00 | 116.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.628 | 9.798 | 16.129 | 90.00 | 117.98 | 90.00 | -774.480 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 7.407 | 10.143 | 15.688 | 90.00 | 115.43 | 90.00 | -105494.820 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 7.375 | 10.109 | 16.202 | 90.00 | 116.28 | 90.00 | -770.884 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.722 | 9.758 | 16.032 | 90.00 | 117.94 | 90.00 | -774.491 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.400 | 10.185 | 15.623 | 90.00 | 115.01 | 90.00 | -105494.845 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.319 | 10.112 | 16.298 | 90.00 | 115.55 | 90.00 | -770.838 eV | 0.30% | 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.