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 | P1 (1) | 6.556 | 7.287 | 17.984 | 88.77 | 87.08 | 88.17 | - | - | Download CIF |
| MACE | P1 (1) | 6.550 | 6.925 | 17.751 | 90.59 | 92.24 | 91.45 | -597.548 eV | 2.01% | Download CIF |
| MACE-OFF | P1 (1) | 6.385 | 7.146 | 17.744 | 88.99 | 87.12 | 88.38 | -61640.148 kJ/mol | 1.02% | Download CIF |
| UMA Best | P1 (1) | 6.560 | 7.292 | 17.997 | 88.78 | 87.08 | 88.17 | -594.624 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 6.893 | 6.504 | 17.937 | 90.00 | 90.85 | 90.00 | -597.546 eV | 3.32% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.057 | 6.347 | 17.947 | 90.00 | 90.00 | 90.00 | -61640.161 kJ/mol | 4.02% | Download CIF |
| GAFF+UMA | P21 (4) | 7.194 | 6.527 | 18.279 | 90.00 | 90.12 | 90.00 | -594.571 eV | 4.20% | 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.