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) | 14.062 | 14.172 | 6.236 | 90.00 | 95.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.924 | 13.530 | 6.212 | 90.00 | 95.81 | 90.00 | -830.684 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 13.988 | 13.620 | 6.146 | 90.00 | 95.54 | 90.00 | -95398.629 kJ/mol | 0.99% | Download CIF |
| UMA | P21/c (14) | 14.137 | 14.195 | 6.249 | 90.00 | 95.34 | 90.00 | -825.675 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.995 | 13.674 | 6.109 | 90.00 | 97.78 | 90.00 | -830.351 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.066 | 13.745 | 6.013 | 90.00 | 98.21 | 90.00 | -95398.509 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 14.103 | 14.193 | 6.231 | 90.00 | 95.44 | 90.00 | -825.645 eV | 0.09% | 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.