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) | 26.581 | 10.094 | 19.624 | 90.00 | 128.75 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.072 | 9.691 | 18.615 | 90.00 | 128.91 | 90.00 | -2749.083 eV | 1.86% | Download CIF |
| MACE-OFF | C2/c (15) | 26.205 | 9.970 | 19.115 | 90.00 | 128.14 | 90.00 | -288064.875 kJ/mol | 0.93% | Download CIF |
| UMA Best | C2/c (15) | 26.510 | 10.069 | 19.479 | 90.00 | 128.52 | 90.00 | -2733.393 eV | 0.23% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.517 | 9.687 | 18.588 | 90.00 | 127.61 | 90.00 | -2748.963 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.006 | 9.831 | 18.986 | 90.00 | 128.08 | 90.00 | -288064.924 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.292 | 9.923 | 19.262 | 90.00 | 128.18 | 90.00 | -2733.366 eV | 0.82% | 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.