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) | 24.734 | 7.034 | 18.595 | 90.00 | 129.73 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 24.445 | 6.912 | 18.463 | 90.00 | 129.62 | 90.00 | -1646.563 eV | 0.61% | Download CIF |
| MACE-OFF | C2 (5) | 24.465 | 6.890 | 18.096 | 90.00 | 129.22 | 90.00 | -189521.466 kJ/mol | 1.02% | Download CIF |
| UMA Best | C2 (5) | 24.740 | 7.034 | 18.598 | 90.00 | 129.74 | 90.00 | -1641.655 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 23.470 | 6.938 | 17.582 | 90.00 | 126.36 | 90.00 | -1646.621 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 24.623 | 6.892 | 17.767 | 90.00 | 128.28 | 90.00 | -189521.498 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | C2 (5) | 25.280 | 6.999 | 18.001 | 90.00 | 128.77 | 90.00 | -1641.444 eV | 1.07% | 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.