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) | 6.965 | 11.232 | 43.221 | 90.00 | 92.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.111 | 11.276 | 33.949 | 90.00 | 98.33 | 90.00 | -2316.518 eV | 9.29% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.031 | 11.096 | 42.846 | 90.00 | 90.70 | 90.00 | -332965.180 kJ/mol | 0.70% | Download CIF |
| UMA | P21/c (14) | 7.279 | 11.327 | 42.893 | 90.00 | 92.52 | 90.00 | -2302.545 eV | 1.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.064 | 11.094 | 34.678 | 90.00 | 98.76 | 90.00 | -2315.795 eV | 9.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.633 | 11.290 | 34.736 | 90.00 | 101.91 | 90.00 | -332965.156 kJ/mol | 8.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.971 | 11.350 | 46.063 | 90.00 | 98.45 | 90.00 | -2301.715 eV | 1.81% | 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.