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) | 10.469 | 7.301 | 15.264 | 90.00 | 110.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.320 | 7.365 | 14.886 | 90.00 | 109.56 | 90.00 | -697.751 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 10.415 | 7.245 | 15.275 | 90.00 | 111.04 | 90.00 | -93137.889 kJ/mol | 0.24% | Download CIF |
| UMA Best | P21/c (14) | 10.477 | 7.309 | 15.284 | 90.00 | 110.89 | 90.00 | -695.747 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.337 | 7.403 | 14.851 | 90.00 | 109.32 | 90.00 | -697.747 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.391 | 7.135 | 15.499 | 90.00 | 110.25 | 90.00 | -93137.881 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.474 | 7.419 | 15.480 | 90.00 | 110.20 | 90.00 | -695.748 eV | 0.58% | 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.