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) | 7.021 | 20.140 | 21.540 | 90.00 | 95.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.224 | 20.429 | 21.121 | 90.00 | 97.97 | 90.00 | -2162.393 eV | 1.25% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.020 | 20.141 | 21.541 | 90.00 | 95.79 | 90.00 | -244618.467 kJ/mol | 0.00% | Download CIF |
| UMA | P21/c (14) | 7.225 | 20.281 | 21.741 | 90.00 | 96.54 | 90.00 | -2157.641 eV | 0.83% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.249 | 20.138 | 21.151 | 90.00 | 98.84 | 90.00 | -2162.350 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.048 | 19.919 | 21.708 | 90.00 | 96.35 | 90.00 | -244618.301 kJ/mol | 0.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.301 | 20.010 | 22.049 | 90.00 | 97.06 | 90.00 | -2157.314 eV | 1.28% | 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.