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) | 14.090 | 5.250 | 19.601 | 90.00 | 133.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.217 | 4.238 | 20.348 | 90.00 | 130.76 | 90.00 | -681.536 eV | 4.24% | Download CIF |
| MACE-OFF | P21/c (14) | 13.487 | 5.057 | 18.913 | 90.00 | 132.21 | 90.00 | -72878.995 kJ/mol | 2.01% | Download CIF |
| UMA Best | P21/c (14) | 13.966 | 5.196 | 19.488 | 90.00 | 133.24 | 90.00 | -681.729 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.022 | 4.604 | 20.013 | 90.00 | 134.15 | 90.00 | -681.354 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.301 | 5.017 | 18.927 | 90.00 | 131.93 | 90.00 | -72878.976 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.695 | 5.143 | 19.591 | 90.00 | 132.99 | 90.00 | -681.678 eV | 0.84% | 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.