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) | 9.217 | 16.827 | 6.612 | 90.00 | 109.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.613 | 17.219 | 6.420 | 90.00 | 106.32 | 90.00 | -656.282 eV | 2.29% | Download CIF |
| MACE-OFF | P21/c (14) | 8.457 | 16.590 | 5.333 | 90.00 | 95.72 | 90.00 | -81693.650 kJ/mol | 6.13% | Download CIF |
| UMA Best | P21/c (14) | 9.217 | 16.829 | 6.614 | 90.00 | 109.80 | 90.00 | -655.266 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.613 | 17.230 | 6.410 | 90.00 | 106.30 | 90.00 | -656.282 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.156 | 16.636 | 6.525 | 90.00 | 109.95 | 90.00 | -82263.354 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.203 | 16.929 | 6.609 | 90.00 | 109.93 | 90.00 | -655.237 eV | 0.15% | 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.