Automated physical feature engineering for polymer informatics (APFEforPI), which has been utilized for the exploitation of high thermal conductivity amorphous polymers
☆15Jun 28, 2024Updated 2 years ago
Alternatives and similar repositories for APFEforPI
Users that are interested in APFEforPI are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Database and code for predicting polymer solubility with machine learning.☆12Dec 11, 2024Updated last year
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆21Jul 18, 2020Updated 6 years ago
- Interpretable machine learning for polymer thermal conductivity (IMLforPTC) prediction via physical feature engineering☆14Oct 15, 2023Updated 3 years ago
- ☆18Jan 31, 2026Updated 9 months ago
- A benchmark for Large Atomistic Models☆20Updated this week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- An AiiDA workflow that implements a fully automated active learning scheme to train a neural network interatomic potential☆14Jul 2, 2026Updated 3 months ago
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- Data and python scripts for journal publication on "Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Poten…☆10Dec 2, 2024Updated last year
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆25Aug 4, 2026Updated 2 months ago
- ☆14Jan 22, 2025Updated last year
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆20Oct 7, 2026Updated 3 weeks ago
- Well-trained models and generative outcomes for the paper "Benchmarking Study of Deep Generative Models for Inverse Polymer Design"☆12Aug 8, 2025Updated last year
- ☆14Oct 23, 2026Updated last week
- A machine-learning implementation that learns generalizable, interpretable models connecting polymer chemistry to membrane gas permeabili…☆45Jun 1, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆33Feb 14, 2025Updated last year
- Allen-Feldman thermal conductivity compatible to GULP implementation☆22Jul 18, 2026Updated 3 months ago
- Framework to evaluate UMLFFs on experimental data☆17Jul 25, 2026Updated 3 months ago
- Phonon dynamical structure factor calculation☆13Aug 11, 2023Updated 3 years ago
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 3 years ago
- Building MD simulations for polymer electrolyte system☆15Oct 6, 2025Updated last year
- The LAMMPS interface for the machine learning force field of MatPL.☆14Updated this week
- ☆53Sep 23, 2026Updated last month
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Electron-phonon coupling with any functional☆13Jan 26, 2026Updated 9 months ago
- ☆10Apr 6, 2024Updated 2 years ago
- Data and code for structure-property correlation in 2D Cellular Metamaterials☆10Aug 10, 2023Updated 3 years ago
- Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters☆18Mar 27, 2024Updated 2 years ago
- Code for "Enhancing Materials Discovery with Valence Constrained Design in Generative Modeling"☆13Apr 2, 2026Updated 7 months ago
- Datasets for benchmarking machine learning models for predicting Li-ion migration☆39Jun 5, 2025Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated 4 months ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- 基于Pymoo解决多目标优化问题 (MOP) 的优化代码,该代码可解决变量全为离散变量、全为连续变量或混合变量时的多目标优化问题。NSGA2Post.py包含算法的评价、绘图及数据导出。☆18Sep 15, 2023Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆28Aug 28, 2025Updated last year
- A modular PyTorch framework for developing physics-informed neural network surrogate models for chemical process modeling, simulation, an…☆22Oct 19, 2026Updated 2 weeks ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆19Dec 27, 2017Updated 8 years ago
- ☆22Feb 16, 2024Updated 2 years ago
- MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments☆31Updated this week