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) | 8.013 | 7.602 | 31.046 | 90.00 | 99.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.302 | 7.510 | 29.106 | 90.00 | 94.90 | 90.00 | -1233.532 eV | 2.23% | Download CIF |
| MACE-OFF | P21/c (14) | 7.748 | 7.397 | 30.249 | 90.00 | 99.86 | 90.00 | -141377.975 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 8.000 | 7.594 | 31.003 | 90.00 | 99.11 | 90.00 | -1226.336 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.370 | 7.543 | 28.914 | 90.00 | 94.22 | 90.00 | -1233.561 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.662 | 7.456 | 30.408 | 90.00 | 101.19 | 90.00 | -141377.960 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.814 | 7.611 | 31.128 | 90.00 | 100.56 | 90.00 | -1226.345 eV | 0.61% | 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.