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) | 13.492 | 6.993 | 22.711 | 90.00 | 105.83 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.611 | 7.213 | 20.443 | 90.00 | 102.33 | 90.00 | -1331.881 eV | 2.66% | Download CIF |
| MACE-OFF | C2/c (15) | 13.718 | 6.723 | 23.234 | 90.00 | 106.27 | 90.00 | -184956.267 kJ/mol | 1.35% | Download CIF |
| UMA Best | C2/c (15) | 13.475 | 7.134 | 22.802 | 90.00 | 105.66 | 90.00 | -1322.057 eV | 0.44% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.563 | 7.199 | 20.620 | 90.00 | 102.73 | 90.00 | -665.932 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.633 | 7.759 | 22.643 | 87.68 | 81.58 | 64.69 | -92478.152 kJ/mol | 15.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.940 | 7.613 | 22.833 | 84.69 | 81.26 | 62.88 | -659.934 eV | 14.94% | 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.