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) | 4.039 | 27.230 | 7.284 | 90.00 | 112.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.492 | 25.865 | 8.590 | 90.00 | 111.10 | 90.00 | -516.654 eV | 6.24% | Download CIF |
| MACE-OFF Best | P21/c (14) | 3.995 | 27.137 | 7.246 | 90.00 | 113.10 | 90.00 | -74146.974 kJ/mol | 0.36% | Download CIF |
| UMA | P21/c (14) | 4.091 | 27.451 | 7.551 | 90.00 | 113.79 | 90.00 | -513.445 eV | 1.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.534 | 26.737 | 8.572 | 90.00 | 112.57 | 90.00 | -516.343 eV | 5.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.523 | 27.780 | 7.913 | 90.00 | 113.61 | 90.00 | -74147.046 kJ/mol | 3.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.783 | 27.559 | 8.137 | 90.00 | 112.93 | 90.00 | -513.396 eV | 3.22% | 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.