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NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.
Robust Molecular Structure Recognition with Image-to-Graph Generation
A Sequence Generation Model for Reaction Diagram Parsing
User-friendly AI Interface (Supports Ollama, OpenAI API, ...)
A professional tool for automated modeling of mesoporous zeolites, intelligent passivation, and topology-guided doping
Scripts to build Markov State Models to unveil the reaction kinetics of carbon in supercritical water based on first principles molecular dynamics simulations.
Pytorch implement of the paper Neural Canonical Transformation with Symplectic Flows
Python package for automated transition metal complex conformer generation
Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".
jobflow is a library for writing computational workflows.
A simple, robust and flexible just-in-time job management framework in Python.
[ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, VASP, and CP2K, with LLM agents for code selection and ASE-b…
Message Passing Neural Networks for Molecule Property Prediction
Fine-tuning and distillation workflow for pretrained atomic potentials
CUDA implementation of Hierarchical Navigable Small World Graph algorithm
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
This Python package is designed for mapping the solution space of machine learning models. An understanding of the organisation of the solution space can answer important questions about the reprod…
Uncertainty quantification/estimation experiments repo for Open Catalyst Project model ensembles
A unified platform for fine-tuning atomistic foundation models in chemistry and materials science