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) | 5.628 | 6.256 | 22.666 | 90.00 | 98.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.610 | 6.396 | 22.397 | 90.00 | 95.13 | 90.00 | -563.540 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 5.582 | 6.202 | 22.371 | 90.00 | 99.15 | 90.00 | -59857.901 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 5.635 | 6.269 | 22.703 | 90.00 | 98.90 | 90.00 | -562.475 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.757 | 6.200 | 22.330 | 90.00 | 93.72 | 90.00 | -563.518 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.604 | 6.254 | 21.979 | 90.00 | 99.85 | 90.00 | -59857.903 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.705 | 6.219 | 22.747 | 90.00 | 98.44 | 90.00 | -562.459 eV | 0.43% | 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.