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 (5) | 12.063 | 9.740 | 25.188 | 90.00 | 98.39 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 11.819 | 10.111 | 23.526 | 90.00 | 90.51 | 90.00 | -1963.933 eV | 2.80% | Download CIF |
| MACE-OFF | C2 (5) | 11.759 | 9.429 | 25.053 | 90.00 | 98.42 | 90.00 | -216274.790 kJ/mol | 1.04% | Download CIF |
| UMA Best | C2 (5) | 12.065 | 9.741 | 25.197 | 90.00 | 98.38 | 90.00 | -1957.760 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 12.565 | 9.109 | 25.333 | 90.00 | 99.63 | 90.00 | -1962.245 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 12.157 | 9.057 | 25.207 | 90.00 | 99.62 | 90.00 | -216274.783 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | C2 (5) | 12.582 | 9.235 | 25.562 | 90.00 | 99.34 | 90.00 | -1957.630 eV | 1.92% | 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.