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) | 9.042 | 10.252 | 12.034 | 90.00 | 106.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.997 | 10.049 | 11.729 | 90.00 | 105.64 | 90.00 | -724.039 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 8.766 | 10.049 | 11.816 | 90.00 | 107.28 | 90.00 | -78897.991 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 9.046 | 10.260 | 12.044 | 90.00 | 106.31 | 90.00 | -721.048 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.059 | 10.116 | 11.452 | 90.00 | 103.85 | 90.00 | -724.023 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.977 | 10.032 | 11.398 | 90.00 | 105.13 | 90.00 | -78897.818 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.180 | 10.234 | 11.731 | 90.00 | 104.11 | 90.00 | -720.719 eV | 0.90% | 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.