BlauGroup / HiPRGenLinks
☆26Updated 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.☆21Updated 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 11 months ago
- A fully featured ASE calculator for xTB☆21Updated last year
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- Tools for machine learnt interatomic potentials☆39Updated this week
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆13Updated this week
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- Alchemical machine learning interatomic potentials☆31Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated last week
- A software for automating materials science computations☆33Updated 3 weeks ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆21Updated 4 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 7 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆48Updated last week
- rNets: A standalone package to visualize reaction networks☆16Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 5 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆46Updated this week
- The architector python package - for 3D metal complex design. C22085☆71Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- An ecosystem for digital reticular chemistry☆51Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated 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 5 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆78Updated 3 weeks ago
- ☆18Updated last year
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆33Updated 3 weeks ago