A fast, clean, and composable toolkit for molecular modeling
☆49Sep 20, 2026Updated this week
Alternatives and similar repositories for molpy
Users that are interested in molpy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated 2 years ago
- An elementary MD simulation program written in python☆24Sep 29, 2021Updated 4 years ago
- A 22.9 million carbon atom dataset☆16Mar 7, 2023Updated 3 years 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.
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆199Jul 21, 2026Updated 2 months ago
- Electronegativity equilibration model for atomic partial charges☆26Jul 29, 2026Updated last month
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆11Jun 16, 2022Updated 4 years ago
- Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.☆21Jul 19, 2026Updated 2 months ago
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated last month
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆62Updated this week
- The integrated tempering sampling as a bias in PLUMED2☆11Jan 15, 2021Updated 5 years ago
- FiberApp is a software for tracking and analyzing biomacromolecules, polymers, filaments and fibrous objects☆13Jan 7, 2019Updated 7 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 2 months 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.
- ☆26Jun 16, 2025Updated last year
- An automated framework for generating optimized partial charges for molecules☆40Aug 10, 2026Updated last month
- ☆21Sep 23, 2025Updated last year
- 我盗版我自己☆76Apr 14, 2023Updated 3 years ago
- Graph neural network potential with charge transfer☆37Apr 6, 2022Updated 4 years ago
- Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.☆35Updated this week
- Computational materials design, with less code.☆13Sep 4, 2026Updated 2 weeks ago
- Entropy from PDB conformational ensembles☆13Mar 28, 2024Updated 2 years ago
- ☆23May 30, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆99Aug 16, 2026Updated last month
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆23Jun 6, 2026Updated 3 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆148Updated this week
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated last month
- ☆25Nov 19, 2024Updated last year
- A python package for performing GROMACS simulation ensembles☆22Jul 12, 2026Updated 2 months ago
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆145Updated this week
- Build neural networks for machine learning force fields with JAX☆138Jun 2, 2025Updated last year
- 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 calculation of cavity in molecular cages☆28Dec 7, 2025Updated 9 months ago
- ☆37Mar 4, 2024Updated 2 years ago
- A python package for efficient conformer sampling for transition states☆30Sep 15, 2026Updated last week
- MACE-OFF23 models☆76Jan 29, 2025Updated last year
- Compute neighbor lists for atomistic systems☆85Sep 10, 2026Updated last week
- Building MD simulations for polymer electrolyte system☆15Oct 6, 2025Updated 11 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆129Sep 17, 2026Updated last week