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) | 7.884 | 16.144 | 10.206 | 90.00 | 104.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.642 | 15.954 | 10.146 | 90.00 | 103.07 | 90.00 | -804.639 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 7.709 | 16.243 | 9.974 | 90.00 | 104.71 | 90.00 | -95414.053 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 7.923 | 16.256 | 10.232 | 90.00 | 104.74 | 90.00 | -803.022 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.307 | 15.746 | 9.709 | 90.00 | 111.21 | 90.00 | -804.461 eV | 2.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.922 | 15.995 | 9.807 | 90.00 | 108.40 | 90.00 | -95414.053 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.543 | 15.761 | 10.038 | 90.00 | 111.33 | 90.00 | -802.720 eV | 2.70% | 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.