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) | 3.780 | 10.003 | 18.224 | 90.00 | 97.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.772 | 7.642 | 20.161 | 90.00 | 95.21 | 90.00 | -349.119 eV | 10.28% | Download CIF |
| MACE-OFF | P21/c (14) | 3.720 | 8.986 | 17.712 | 90.00 | 96.24 | 90.00 | -67746.306 kJ/mol | 2.53% | Download CIF |
| UMA | P21/c (14) | 3.895 | 9.384 | 18.462 | 90.00 | 94.46 | 90.00 | -349.786 eV | 2.02% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 3.766 | 9.950 | 18.523 | 90.00 | 99.51 | 90.00 | -460.681 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.582 | 9.790 | 17.602 | 90.00 | 93.96 | 90.00 | -68109.620 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.830 | 10.276 | 18.117 | 90.00 | 96.05 | 90.00 | -457.244 eV | 0.89% | 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.