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) | 7.154 | 18.602 | 9.932 | 90.00 | 90.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.696 | 18.010 | 8.892 | 90.00 | 90.21 | 90.00 | -959.146 eV | 3.55% | Download CIF |
| MACE-OFF | P21/c (14) | 7.068 | 18.407 | 9.763 | 90.00 | 90.91 | 90.00 | -98216.532 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 7.180 | 18.673 | 9.977 | 90.00 | 90.25 | 90.00 | -952.747 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.829 | 17.740 | 8.885 | 90.00 | 92.66 | 90.00 | -959.015 eV | 4.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.753 | 17.508 | 9.281 | 90.00 | 90.80 | 90.00 | -98216.584 kJ/mol | 3.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.876 | 17.908 | 9.544 | 90.00 | 90.18 | 90.00 | -952.701 eV | 2.97% | 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.