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) | 14.244 | 10.659 | 14.537 | 90.00 | 97.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.129 | 10.713 | 14.063 | 90.00 | 101.79 | 90.00 | -1432.560 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 14.277 | 10.335 | 14.189 | 90.00 | 96.88 | 90.00 | -165884.659 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 14.246 | 10.570 | 14.563 | 90.00 | 98.22 | 90.00 | -1427.392 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.314 | 10.658 | 13.921 | 90.00 | 102.15 | 90.00 | -1432.521 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.576 | 9.900 | 14.182 | 90.00 | 97.55 | 90.00 | -165884.794 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.437 | 10.309 | 14.440 | 90.00 | 97.99 | 90.00 | -1427.279 eV | 0.89% | 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.