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) | 15.540 | 10.088 | 17.971 | 90.00 | 98.41 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.238 | 10.146 | 17.550 | 90.00 | 96.90 | 90.00 | -1942.769 eV | 1.38% | Download CIF |
| MACE-OFF Best | C2/c (15) | 15.523 | 10.088 | 17.955 | 90.00 | 98.43 | 90.00 | -231529.181 kJ/mol | 0.03% | Download CIF |
| UMA | C2/c (15) | 15.665 | 10.150 | 18.352 | 90.00 | 99.08 | 90.00 | -1930.658 eV | 0.65% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.254 | 9.420 | 17.693 | 90.00 | 105.17 | 90.00 | -1938.701 eV | 3.83% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.006 | 9.472 | 17.801 | 90.00 | 102.19 | 90.00 | -231525.517 kJ/mol | 4.17% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.140 | 9.569 | 18.399 | 90.00 | 102.55 | 90.00 | -1924.048 eV | 4.43% | 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.