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 | C2/c (15) | 26.030 | 7.815 | 14.171 | 90.00 | 103.05 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.501 | 7.746 | 13.713 | 90.00 | 102.76 | 90.00 | -1958.473 eV | 1.02% | Download CIF |
| MACE-OFF | C2/c (15) | 25.891 | 7.674 | 13.954 | 90.00 | 101.17 | 90.00 | -248532.842 kJ/mol | 0.82% | Download CIF |
| UMA Best | C2/c (15) | 26.151 | 7.879 | 14.236 | 90.00 | 103.08 | 90.00 | -1952.907 eV | 0.29% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.354 | 7.789 | 13.968 | 90.00 | 104.21 | 90.00 | -1958.136 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.934 | 7.622 | 14.142 | 90.00 | 102.61 | 90.00 | -248532.629 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.195 | 7.864 | 14.331 | 90.00 | 104.19 | 90.00 | -1952.787 eV | 0.50% | 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.