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) | 6.420 | 7.576 | 25.328 | 90.00 | 98.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.067 | 7.821 | 24.621 | 90.00 | 92.70 | 90.00 | -829.982 eV | 2.47% | Download CIF |
| MACE-OFF | P21/c (14) | 6.354 | 7.233 | 25.145 | 90.00 | 97.70 | 90.00 | -95403.738 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 6.429 | 7.583 | 25.323 | 90.00 | 98.57 | 90.00 | -830.292 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.391 | 7.668 | 24.687 | 90.00 | 95.78 | 90.00 | -829.281 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.636 | 7.156 | 24.880 | 90.00 | 98.90 | 90.00 | -95403.580 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.614 | 7.477 | 25.141 | 90.00 | 99.36 | 90.00 | -830.167 eV | 0.91% | 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.