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 (4) | 9.743 | 6.946 | 12.140 | 90.00 | 105.26 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.356 | 6.881 | 12.532 | 90.00 | 104.48 | 90.00 | -552.307 eV | 1.43% | Download CIF |
| MACE-OFF | P21 (4) | 9.675 | 6.850 | 11.816 | 90.00 | 104.62 | 90.00 | -54242.189 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21 (4) | 9.752 | 6.951 | 12.147 | 90.00 | 105.23 | 90.00 | -549.909 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 9.312 | 6.732 | 13.020 | 90.00 | 105.16 | 90.00 | -552.340 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.609 | 7.046 | 11.652 | 90.00 | 104.58 | 90.00 | -54242.143 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21 (4) | 9.632 | 7.162 | 12.003 | 90.00 | 105.43 | 90.00 | -549.844 eV | 0.91% | 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.