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) | 14.129 | 7.374 | 10.614 | 90.00 | 95.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.908 | 6.453 | 10.564 | 90.00 | 101.31 | 90.00 | -670.098 eV | 3.66% | Download CIF |
| MACE-OFF | P21/c (14) | 14.000 | 7.248 | 10.612 | 90.00 | 96.06 | 90.00 | -124703.268 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21/c (14) | 14.181 | 7.386 | 10.639 | 90.00 | 95.09 | 90.00 | -665.261 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.930 | 6.413 | 10.632 | 90.00 | 101.63 | 90.00 | -670.104 eV | 3.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.022 | 7.275 | 10.547 | 90.00 | 96.62 | 90.00 | -124703.263 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.077 | 7.494 | 10.631 | 90.00 | 95.08 | 90.00 | -665.206 eV | 0.36% | 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.