IBM / topography-searcherLinks
This Python package is designed for mapping the solution space of machine learning models. An understanding of the organisation of the solution space can answer important questions about the reproducibility, explainability and performance of ML methods.
☆20Updated 2 months ago
Alternatives and similar repositories for topography-searcher
Users that are interested in topography-searcher are comparing it to the libraries listed below
Sorting:
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated 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
- ☆27Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 8 months ago
- ☆18Updated last year
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆21Updated last month
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆31Updated this week
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Updated last month
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 3 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆22Updated this week
- 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
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆16Updated 2 weeks ago
- rNets: A standalone package to visualize reaction networks☆16Updated last year
- A software for automating materials science computations☆34Updated last month
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- This is the repository corresponding to the TS-tools project.☆25Updated 3 months ago
- Project to setup and analyze interface calculations using density functional theory.☆23Updated 3 months ago
- Create atomistic structures with ASE, rdkit and packmol☆17Updated this week
- A program to automatically generate volcano plots for catalysis.☆15Updated last year
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- A fully featured ASE calculator for xTB☆22Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 6 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 3 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago