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) | 8.150 | 8.461 | 9.696 | 90.00 | 98.04 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.020 | 8.221 | 9.619 | 90.00 | 97.49 | 90.00 | -434.693 eV | 0.92% | Download CIF |
| MACE-OFF | P21 (4) | 7.949 | 8.195 | 9.692 | 90.00 | 99.07 | 90.00 | -50710.604 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21 (4) | 8.153 | 8.464 | 9.708 | 90.00 | 98.07 | 90.00 | -433.767 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 7.892 | 8.307 | 9.752 | 90.00 | 96.78 | 90.00 | -434.550 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.828 | 8.283 | 9.661 | 90.00 | 97.76 | 90.00 | -50710.582 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21 (4) | 7.714 | 9.005 | 9.372 | 90.00 | 93.31 | 90.00 | -433.622 eV | 2.96% | 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.