Shared repo for trajectory analysis and infrastructure development
☆24Feb 21, 2024Updated 2 years ago
Alternatives and similar repositories for htp_md
Users that are interested in htp_md are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Polymer property prediction with GNNs and deep set learning.☆31May 31, 2023Updated 2 years ago
- ☆26Sep 3, 2024Updated last year
- A Python library for constructing polymer topologies and coordinates☆22Sep 23, 2025Updated 8 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆24Oct 12, 2022Updated 3 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆39Oct 4, 2023Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- AI-Guided Inverse Design and Discovery of Recyclable Vitrimeric Polymers: https://doi.org/10.1002/advs.202411385☆12Oct 18, 2025Updated 7 months ago
- Supplementary scripts for Z1+ users☆18Dec 12, 2025Updated 5 months ago
- ☆39Apr 21, 2026Updated last month
- Running a molecular simulation with the polarizable force field in LAMMPS☆21Jan 9, 2023Updated 3 years ago
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 2 years ago
- ☆21Feb 16, 2024Updated 2 years ago
- A Python library for polymerization kinetics and related chemical engineering calculations.☆20May 14, 2026Updated 2 weeks ago
- ☆20Nov 19, 2024Updated last year
- Python Package for electrochemical analysis☆27Apr 28, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Jun 15, 2021Updated 4 years ago
- Bottom-up Open-source Coarse-graining Software☆21Aug 9, 2024Updated last year
- Generate PEG topology for GROMACS and LAMMPS☆26Aug 19, 2024Updated last year
- Variational Autoencoder (VAE)-based molecular SMILES string generator☆15Apr 23, 2025Updated last year
- ☆35Jul 18, 2025Updated 10 months ago
- A python package designed to communicate among various chemical and materials calculational tools☆15Dec 8, 2025Updated 5 months ago
- Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties☆14Sep 4, 2025Updated 8 months ago
- ☆20Apr 9, 2024Updated 2 years ago
- ☆10Oct 22, 2025Updated 7 months ago
- 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.
- Automated BigSMILES conversion workflow and dataset for homopolymeric macromolecules☆20Jun 9, 2024Updated last year
- ☆49Apr 2, 2024Updated 2 years ago
- RunAI&KG prize winner of the 2024 LLM hackathon in materials and chemistry. Create a glossary out of your manuscript in materials and che…☆12Aug 15, 2025Updated 9 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆48Jul 5, 2024Updated last year
- Encoding chemistry to interpret crystallographic data☆27May 19, 2026Updated last week
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 4 years ago
- Using the CGCNN transfer learning model to pridict the voltages of many kinds of metal-ion battery electrodes☆11Aug 23, 2022Updated 3 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆29Feb 6, 2025Updated last year
- Data and code for graph neural network accelerated molecular dynamics☆44Feb 15, 2022Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆29Jan 21, 2026Updated 4 months ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆13May 29, 2020Updated 6 years ago
- Code for "Inverse Design of Copolymers Including Stoichiometry and Chain Architecture"☆13Nov 19, 2025Updated 6 months ago
- Polymer self-consistent field theory (Fortran version)☆17Jul 25, 2023Updated 2 years ago
- ☆12Jan 16, 2024Updated 2 years ago
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆13May 18, 2026Updated last week
- ☆10Mar 25, 2023Updated 3 years ago