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) | 11.474 | 7.994 | 20.607 | 90.00 | 92.61 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.223 | 7.736 | 20.752 | 90.00 | 96.42 | 90.00 | -1343.343 eV | 2.10% | Download CIF |
| MACE-OFF Best | C2/c (15) | 11.475 | 7.976 | 20.525 | 90.00 | 92.83 | 90.00 | -177997.606 kJ/mol | 0.12% | Download CIF |
| UMA | C2/c (15) | 11.566 | 8.050 | 20.735 | 90.00 | 92.73 | 90.00 | -1343.246 eV | 0.36% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.250 | 7.634 | 20.960 | 90.00 | 96.77 | 90.00 | -1343.394 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.701 | 7.562 | 21.128 | 90.00 | 97.13 | 90.00 | -177997.613 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | C2/c (15) | 11.941 | 7.754 | 22.142 | 90.00 | 98.95 | 90.00 | -1342.913 eV | 3.01% | 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.