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) | 16.537 | 6.130 | 21.658 | 90.00 | 124.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.194 | 6.044 | 21.410 | 90.00 | 124.79 | 90.00 | -1290.665 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 16.444 | 5.974 | 21.075 | 90.00 | 124.89 | 90.00 | -131705.478 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 16.548 | 6.133 | 21.677 | 90.00 | 124.86 | 90.00 | -1284.400 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.099 | 6.028 | 21.188 | 90.00 | 124.23 | 90.00 | -1290.673 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.465 | 5.986 | 21.008 | 90.00 | 124.83 | 90.00 | -131705.476 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.526 | 6.136 | 21.712 | 90.00 | 124.57 | 90.00 | -1284.402 eV | 0.10% | 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.