Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)
☆11Apr 11, 2024Updated 2 years ago
Alternatives and similar repositories for conda
Users that are interested in conda are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago
- Testing out GCNN for charge prediction☆12Nov 27, 2025Updated 11 months ago
- Machine learning package for data-driven modeling and simulation of particle systems, materials, and complex fluids (interfaces with LAMM…☆10Apr 7, 2026Updated 6 months ago
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆37Jun 14, 2020Updated 6 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ☆12Sep 9, 2020Updated 6 years ago
- PAPRECA hybrid off-lattice kinetic Monte Carlo/molecular dynamics (kMC/MD) simulator☆25Aug 23, 2026Updated 2 months ago
- A python script to add Songs from Spotify Playlists to YouTube Playlists.☆10Mar 1, 2023Updated 3 years ago
- Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations☆10Mar 5, 2024Updated 2 years ago
- Access real-time webtask logs☆11Aug 11, 2026Updated 2 months ago
- Package for reading, analysis and visualization of metadynamics HILLS☆41Nov 28, 2023Updated 2 years ago
- ☆15Dec 17, 2025Updated 10 months ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆12Feb 27, 2026Updated 8 months ago
- ☆15Jan 30, 2022Updated 4 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.
- Simulation methods for particle systems, materials, and complex fluids with fluctuating hydrodynamics approaches (stochastic immersed bou…☆17Apr 13, 2026Updated 6 months ago
- Feff8L: Open Source theoretical EXAFS fitting standards☆18Nov 6, 2020Updated 5 years ago
- Gaussian Approximation Potential Training☆18Jan 22, 2022Updated 4 years ago
- Depiction of Potential Energy Surfaces☆18Aug 23, 2026Updated 2 months ago
- potfit force-matching code☆43Aug 25, 2026Updated 2 months ago
- ☆15Nov 28, 2025Updated 11 months ago
- Molecular conformer generation using enhanced sampling methods☆21Jul 28, 2025Updated last year
- python wrappers for generating training files for the ReaxFF code☆24Apr 10, 2014Updated 12 years ago
- automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS☆20Oct 14, 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.
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 6 years ago
- Coarse-grained molecular model of DNA (LAMMPS plugin)☆17Apr 12, 2022Updated 4 years ago
- Pulls all geometry information from cccbdb.nist.gov for the specified chemical formula☆10Aug 6, 2017Updated 9 years ago
- The Python language bindings for the Bitcoindevkit☆15Nov 15, 2022Updated 3 years ago
- ☆28Apr 17, 2026Updated 6 months ago
- Analysis of Molecular Dynamics output in the IPython Notebook☆10Jan 24, 2017Updated 9 years ago
- Gromacs to Lammps simulation converter☆95Dec 9, 2023Updated 2 years ago
- Python scripts for dealing with molecular dynamics script for LAMMPS☆18Sep 18, 2022Updated 4 years ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆29May 1, 2021Updated 5 years 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.
- Generate PEG topology for GROMACS and LAMMPS☆26Oct 16, 2026Updated 2 weeks ago
- ☆19Oct 24, 2018Updated 8 years ago
- Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (…☆10Jun 6, 2023Updated 3 years ago
- MLP training for molecular systems☆62Updated this week
- Repository for proposed and ongoing enhancements to Cantera☆13Mar 27, 2023Updated 3 years ago
- Prediction of reaction free energies with machine learning☆10Sep 28, 2021Updated 5 years ago
- Junction-tree variational auto-encoder for Python 3 (https://arxiv.org/abs/1802.04364)☆12Apr 7, 2021Updated 5 years ago