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thermoatoms/calphy

v0.2.0MIT

Agent skills for installing, running, analysing, and troubleshooting calphy free-energy calculations with LAMMPS.

calphy-melting-temperature

Compute a melting point with calphy, either automatically with mode: melting_temperature or manually from solid and liquid ts sweeps whose free-energy curves cross, and decide whether the resulting Tm is trustworthy. Use for melting temperatures of single-component or alloy potentials, melting lines at pressure, and for diagnosing "curves do not cross", "Tm is not within range", or a Tm that disagrees with the literature.

Read SKILL.md at the source

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