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) | 6.231 | 8.198 | 10.300 | 99.17 | 95.29 | 106.63 | - | - | Download CIF |
| MACE | P-1 (2) | 5.985 | 8.173 | 10.442 | 104.64 | 94.57 | 105.91 | -327.187 eV | 1.58% | Download CIF |
| MACE-OFF | P-1 (2) | 6.145 | 8.172 | 10.126 | 99.00 | 94.11 | 107.03 | -41129.159 kJ/mol | 0.73% | Download CIF |
| UMA Best | P-1 (2) | 6.257 | 8.221 | 10.351 | 99.24 | 95.26 | 106.57 | -325.642 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.932 | 7.795 | 10.579 | 101.85 | 95.04 | 104.34 | -326.952 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.867 | 7.673 | 10.942 | 100.56 | 96.07 | 101.90 | -41128.875 kJ/mol | 3.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.950 | 7.799 | 11.080 | 100.58 | 95.99 | 103.18 | -325.295 eV | 3.34% | 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.