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 | P-1 (2) | 10.672 | 11.317 | 12.063 | 89.63 | 80.02 | 86.63 | - | - | Download CIF |
| MACE | P-1 (2) | 10.322 | 10.874 | 12.157 | 89.19 | 80.94 | 86.88 | -985.630 eV | 1.48% | Download CIF |
| MACE-OFF | P-1 (2) | 10.600 | 11.144 | 11.758 | 88.90 | 79.42 | 87.43 | -108174.765 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 10.668 | 11.312 | 12.060 | 89.64 | 80.03 | 86.61 | -981.340 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.298 | 10.852 | 12.216 | 88.76 | 80.32 | 87.55 | -985.628 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.541 | 11.057 | 11.914 | 88.17 | 79.28 | 88.76 | -108174.761 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.557 | 11.148 | 12.220 | 89.09 | 80.07 | 88.31 | -981.329 eV | 0.85% | 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.