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) | 4.488 | 13.650 | 19.381 | 90.00 | 100.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.140 | 14.222 | 18.335 | 90.00 | 100.83 | 90.00 | -760.339 eV | 2.96% | Download CIF |
| MACE-OFF | P21/c (14) | 4.386 | 13.351 | 18.918 | 90.00 | 99.52 | 90.00 | -102953.172 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 4.490 | 13.661 | 19.384 | 90.00 | 100.00 | 90.00 | -759.798 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.211 | 14.376 | 17.980 | 90.00 | 100.66 | 90.00 | -760.373 eV | 3.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.332 | 13.477 | 18.939 | 90.00 | 100.72 | 90.00 | -102953.123 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.381 | 13.959 | 19.232 | 90.00 | 101.77 | 90.00 | -759.747 eV | 1.06% | 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.