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 | P-1 (2) | 10.694 | 11.700 | 12.556 | 90.07 | 113.25 | 113.20 | - | - | Download CIF |
| MACE | P-1 (2) | 10.678 | 11.375 | 12.457 | 90.57 | 112.96 | 113.31 | -834.133 eV | 0.70% | Download CIF |
| MACE-OFF | P-1 (2) | 10.648 | 11.661 | 12.442 | 89.99 | 66.68 | 66.49 | -68269.347 kJ/mol | 8.92% | Download CIF |
| UMA Best | P-1 (2) | 10.696 | 11.699 | 12.560 | 90.14 | 113.23 | 113.20 | -832.363 eV | 0.02% | Download CIF |
| GAFF+MACE | P1 (1) | 10.705 | 11.401 | 12.501 | 88.00 | 66.26 | 64.72 | -834.132 eV | 9.55% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 10.655 | 11.625 | 12.423 | 87.72 | 66.08 | 64.22 | -68269.368 kJ/mol | 9.47% | Download CIF |
| GAFF+UMA | P1 (1) | 10.694 | 11.709 | 12.541 | 87.68 | 66.11 | 64.31 | -832.330 eV | 9.15% | 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.