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.
☆17Updated 3 weeks ago
Alternatives and similar repositories for topography-searcher
Users that are interested in topography-searcher are comparing it to the libraries listed below
Sorting:
- ☆26Updated 11 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆11Updated 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
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 6 months ago
- ☆17Updated last year
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆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 4 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated this week
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆13Updated 2 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated this week
- A software for automating materials science computations☆33Updated this week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- ☆26Updated this week
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 3 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- Depiction of Potential Energy Surfaces☆17Updated last week
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated last month
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 11 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.☆26Updated 2 years ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year
- Supplementary scripts for Z1+ users☆15Updated this week
- A program to automatically generate volcano plots for catalysis.☆15Updated 10 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning☆13Updated 3 weeks ago
- ☆24Updated 2 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated last month
- Create atomistic structures with ASE, rdkit and packmol☆15Updated this week