BlauGroup / HiPRGenLinks
☆27Updated last year
Alternatives and similar repositories for HiPRGen
Users that are interested in HiPRGen are comparing it to the libraries listed below
Sorting:
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆22Updated this week
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆14Updated last week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 8 months ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆46Updated this week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- A fully featured ASE calculator for xTB☆21Updated last year
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int …☆11Updated 6 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated this week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆50Updated this week
- A software for automating materials science computations☆33Updated last month
- Tools for machine learnt interatomic potentials☆39Updated 2 weeks ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- rNets: A standalone package to visualize reaction networks☆16Updated last year
- An ecosystem for digital reticular chemistry☆52Updated last year
- ☆18Updated last year
- Alchemical machine learning interatomic potentials☆32Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- dataset augmentation for atomistic machine learning☆21Updated 2 weeks ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Updated 4 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Make better chemistry documentation!☆15Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 5 months ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Updated 7 months ago
- Depiction of Potential Energy Surfaces☆18Updated 2 months ago