mlip is an open-source CLI tool that provides machine learning-based interatomic potentials implemented in JAX. It is designed for scientific researchers working in computational chemistry and materials science.
In the AI & ML space, mlip takes a focused approach. It enables researchers to compute interatomic potentials using machine learning in JAX. It is built as an open-source project for scientific researchers. mlip is open source under the Apache Software License. It runs on the web and the command line.
mlip first shipped in 2025. PulseGate's similarity index finds few close equivalents — mlip occupies a relatively distinct niche. Key capabilities include interatomic potentials, JAX integration, and machine learning models.
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