Shared repo for trajectory analysis and infrastructure development
☆26Feb 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:
- ☆12Dec 2, 2025Updated 11 months ago
- Polymer Electrolyte Modeling and Discovery (PEMD) is a Python toolkit for building, simulating, and analyzing polymer-electrolyte systems…☆13Oct 23, 2026Updated 2 weeks ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Jun 15, 2021Updated 5 years ago
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 3 years ago
- Supplementary scripts for Z1+ users☆21Sep 3, 2026Updated 2 months 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.
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆26Updated this week
- Running a molecular simulation with the polarizable force field in LAMMPS☆21Jan 9, 2023Updated 3 years ago
- Python script that creates and updates ChemProps DB and unknowns DB in mongoDB. This is a one-stop script that includes downloading googl…☆12Jun 24, 2021Updated 5 years ago
- Convert SMILES (chemical structure) to one-hot matrix.☆10Jan 27, 2021Updated 5 years ago
- A Python library for constructing polymer topologies and coordinates☆25Sep 23, 2025Updated last year
- ☆25Sep 3, 2024Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆52Jul 5, 2024Updated 2 years ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆27Feb 5, 2024Updated 2 years ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- 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.
- ☆34Nov 4, 2024Updated 2 years ago
- ☆14May 30, 2025Updated last year
- ☆23Feb 16, 2024Updated 2 years ago
- ☆33May 14, 2025Updated last year
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆14Updated this week
- LigParGen package version☆14Aug 20, 2026Updated 2 months ago
- Generate PEG topology for GROMACS and LAMMPS☆26Oct 16, 2026Updated 3 weeks 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 3 years ago
- Code for "Inverse Design of Copolymers Including Stoichiometry and Chain Architecture"☆13Nov 19, 2025Updated 11 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Polymer self-consistent field theory (Fortran version)☆17Jul 25, 2023Updated 3 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆25Oct 12, 2022Updated 4 years ago
- Polymer property prediction with GNNs and deep set learning.☆34May 31, 2023Updated 3 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆76Aug 26, 2023Updated 3 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆24Sep 27, 2022Updated 4 years ago
- C++ toolkit for post-processing molecular dynamics trajectories, with a focus on high-performance static and dynamic analyses of amorphou…☆29Jul 21, 2026Updated 3 months ago