Implementing the Müller-Brown Potential in PyTorch
A practical guide to implementing the Müller-Brown potential energy surface in PyTorch, comparing analytical derivatives with automatic …
Machine-Learning-Interatomic-Potentials
3 posts tagged with machine-learning-interatomic-potentials.
The Dark Side of the Forces: Assessing Non-Conservative Force Models for Atomistic Machine Learning
Summary of Bigi et al.'s 2025 paper that critically evaluates the trend of using non-conservative force models in atomistic machine learning, …
Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction
Summary of Fu et al.'s 2025 paper that bridges the gap between test-set accuracy and downstream task performance for MLIPs by proposing energy …