☆32Nov 4, 2024Updated last year
Alternatives and similar repositories for HiPRGen
Users that are interested in HiPRGen are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆23Dec 10, 2024Updated last year
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆29Mar 5, 2023Updated 3 years 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.
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆35Aug 10, 2022Updated 4 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆80Aug 13, 2026Updated 2 weeks ago
- Depiction of Potential Energy Surfaces☆18Aug 23, 2026Updated last week
- ☆22Aug 18, 2026Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆176Jul 13, 2026Updated last month
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- Alchemical machine learning interatomic potentials☆38Nov 8, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Apr 8, 2024Updated 2 years ago
- Python toolkit for molecular dynamics analysis☆44Aug 7, 2026Updated 3 weeks ago
- ☆55Jul 13, 2022Updated 4 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆69Sep 10, 2025Updated 11 months ago
- ☆25Nov 18, 2023Updated 2 years ago
- ☆18Jul 29, 2024Updated 2 years ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆23Jun 6, 2024Updated 2 years ago
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated 2 months ago
- Software for evaluating pareto-optimal synthesis pathways☆23Jun 10, 2024Updated 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.
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- A python package for spectral deconvolution of UV-Vis waveforms☆14Jul 1, 2021Updated 5 years ago
- Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …☆132Jun 10, 2026Updated 2 months ago
- Python Package for electrochemical analysis☆28Apr 28, 2025Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 10 months ago
- ☆48Jun 9, 2026Updated 2 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 11 months ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆70Aug 19, 2026Updated last week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆278Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A graph database tool for experimental data in materials science and chemistry.☆20Jan 7, 2025Updated last year
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated last year
- Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.☆35Updated this week
- Brent's code for FTIR deconvolution☆12Dec 17, 2020Updated 5 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated last month
- Lattice Convolutional Neural Network (LCNN)☆11Sep 15, 2021Updated 4 years ago