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:
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆21Jul 18, 2020Updated 6 years ago
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆20Jun 10, 2026Updated last month
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆16Feb 15, 2026Updated 5 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆22Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆30Feb 14, 2025Updated last year
- Datasets for benchmarking machine learning models for predicting Li-ion migration☆36Jun 5, 2025Updated last year
- ☆10Apr 6, 2024Updated 2 years ago
- ☆16Jan 31, 2026Updated 5 months ago
- 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。☆17Sep 15, 2023Updated 2 years ago
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆19Dec 27, 2017Updated 8 years ago
- Sample codes on computational solid state physics☆17Aug 15, 2020Updated 5 years ago
- A benchmark for Large Atomistic Models☆20Updated this week
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A tool for constructing accurate machine learning force fields in moir\'e systems☆19Feb 12, 2026Updated 5 months ago
- Python program for analyzing the output files of phonopy.☆15Sep 14, 2021Updated 4 years ago
- This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementatio…☆16Apr 16, 2026Updated 3 months ago
- ☆19Jan 27, 2020Updated 6 years ago
- ☆19May 30, 2019Updated 7 years ago
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated 2 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Jul 15, 2026Updated last week
- Diffusion models for disordered materials☆21Nov 18, 2025Updated 8 months ago
- ☆16Nov 20, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆24Oct 8, 2025Updated 9 months ago
- ☆10Oct 9, 2024Updated last year
- ☆24May 21, 2025Updated last year
- A deep learning and genetic algorithm framework for tailoring the mechanical properties of 3D microstructures☆14Aug 30, 2023Updated 2 years ago
- A GPU-friendly materials library with a focus on crystal plasticity methods☆24Updated this week
- This is the repository of the EnviroDetaNet☆14Sep 3, 2024Updated last year
- Building MD simulations for polymer electrolyte system☆14Oct 6, 2025Updated 9 months ago
- Input files for ASE-MC manuscript☆33Jul 13, 2026Updated last week
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated 3 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆27Dec 17, 2025Updated 7 months ago
- Phonons from ML force fields☆24Mar 22, 2026Updated 4 months ago
- ☆15Mar 12, 2024Updated 2 years ago
- ☆11Jul 21, 2023Updated 3 years ago
- Generate colour palettes from Rijksmuseum paintings☆15May 4, 2021Updated 5 years ago
- Source code and examples for searching structures using RANGE☆15Jul 16, 2026Updated last week
- A python library for replica exchange transition interface sampling with infinite swaps☆14May 26, 2026Updated last month