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 (4) | 11.925 | 8.406 | 15.644 | 90.00 | 91.16 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.905 | 8.288 | 15.570 | 90.00 | 91.19 | 90.00 | -527.805 eV | 0.34% | Download CIF |
| MACE-OFF | P21 (4) | 11.544 | 8.288 | 15.608 | 90.00 | 90.70 | 90.00 | -54189.079 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21 (4) | 11.810 | 8.358 | 15.642 | 90.00 | 91.00 | 90.00 | -527.451 eV | 0.27% | Download CIF |
| GAFF+MACE | P21 (4) | 8.402 | 8.854 | 11.584 | 90.00 | 108.87 | 90.00 | -528.835 eV | 11.78% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.274 | 8.705 | 12.484 | 90.00 | 94.53 | 90.00 | -54189.045 kJ/mol | 5.18% | Download CIF |
| GAFF+UMA | P21 (4) | 8.634 | 9.180 | 11.506 | 90.00 | 108.33 | 90.00 | -528.031 eV | 12.13% | 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.