stefanbringuier / ORB-LAMMPS-PATCHLinks
Adds Orb Model functionality to LAMMPS via Python wrapping
☆14Updated 3 months ago
Alternatives and similar repositories for ORB-LAMMPS-PATCH
Users that are interested in ORB-LAMMPS-PATCH are comparing it to the libraries listed below
Sorting:
- ⚛ download and manipulate atomistic datasets☆46Updated 6 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated last year
- ☆25Updated 8 months ago
- Software for evaluating pareto-optimal synthesis pathways☆26Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆30Updated 10 months ago
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 11 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Tools for machine learnt interatomic potentials☆33Updated last week
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 4 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated 8 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆58Updated this week
- This is the repository corresponding to the TS-tools project.☆23Updated 3 months ago
- dataset augmentation for atomistic machine learning☆19Updated last week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆10Updated last year
- ☆26Updated last month
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 8 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated last week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆23Updated 5 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆26Updated this week
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated last month
- Alchemical machine learning interatomic potentials☆29Updated 8 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆37Updated last week
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- MACE_Osaka24 models☆15Updated 6 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- Basic sanity checks for MOFs.☆29Updated 2 years ago
- ☆26Updated this week