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) | 7.945 | 12.975 | 7.421 | 90.00 | 111.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.830 | 12.541 | 7.347 | 90.00 | 111.94 | 90.00 | -431.552 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 8.205 | 12.917 | 7.305 | 90.00 | 113.50 | 90.00 | -69846.426 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 7.968 | 13.018 | 7.434 | 90.00 | 112.01 | 90.00 | -430.394 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.778 | 12.472 | 7.301 | 90.00 | 110.36 | 90.00 | -431.551 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.924 | 12.969 | 7.125 | 90.00 | 105.99 | 90.00 | -69846.400 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.842 | 12.800 | 7.197 | 90.00 | 110.71 | 90.00 | -430.386 eV | 1.05% | 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.