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 | P1 (1) | 4.713 | 8.032 | 9.997 | 80.49 | 81.98 | 77.32 | - | - | Download CIF |
| MACE | P1 (1) | 4.642 | 7.942 | 9.868 | 81.24 | 84.09 | 77.27 | -266.774 eV | 0.92% | Download CIF |
| MACE-OFF | P1 (1) | 4.644 | 7.961 | 9.843 | 81.56 | 82.23 | 77.13 | -33611.769 kJ/mol | 0.79% | Download CIF |
| UMA Best | P1 (1) | 4.718 | 8.040 | 9.995 | 80.54 | 82.16 | 77.39 | -265.637 eV | 0.07% | Download CIF |
| GAFF+MACE | P1 (1) | 4.565 | 7.965 | 10.047 | 80.02 | 85.42 | 76.54 | -266.779 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.591 | 8.050 | 9.817 | 80.42 | 81.43 | 76.96 | -33611.752 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P1 (1) | 4.571 | 8.318 | 10.088 | 77.24 | 80.98 | 78.53 | -265.586 eV | 1.75% | 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.