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) | 12.495 | 33.601 | 15.315 | 90.00 | 120.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.511 | 33.427 | 15.560 | 90.00 | 120.20 | 90.00 | -3905.270 eV | 0.39% | Download CIF |
| MACE-OFF | P21/c (14) | 12.444 | 33.424 | 15.248 | 90.00 | 120.03 | 90.00 | -389874.954 kJ/mol | 0.23% | Download CIF |
| UMA Best | P21/c (14) | 12.498 | 33.606 | 15.318 | 90.00 | 120.06 | 90.00 | -3890.719 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.407 | 34.019 | 15.383 | 90.00 | 119.69 | 90.00 | -3904.895 eV | 0.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.260 | 33.494 | 15.010 | 90.00 | 119.79 | 90.00 | -389874.495 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.460 | 34.275 | 15.115 | 90.00 | 119.36 | 90.00 | -3890.254 eV | 0.66% | 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.