ml-evs / this-material-does-not-existLinks
Vote on whether you think predicted crystal structures could be synthesised
☆18Updated 11 months ago
Alternatives and similar repositories for this-material-does-not-exist
Users that are interested in this-material-does-not-exist are comparing it to the libraries listed below
Sorting:
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 4 months ago
- Software for evaluating pareto-optimal synthesis pathways☆26Updated last year
- Alchemical machine learning interatomic potentials☆29Updated 8 months ago
- ☆25Updated 8 months ago
- Tools for machine learnt interatomic potentials☆33Updated last week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆14Updated 3 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆13Updated 7 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
- ☆26Updated this week
- A collection of files related to machine learning force fields☆21Updated last year
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- ☆17Updated 3 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆25Updated this week
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- ☆26Updated last month
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆38Updated last month
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 8 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆26Updated this week
- A software for automating materials science computations☆31Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆33Updated 2 months ago
- Moment Invariants Local Atomic Descriptor☆32Updated 10 months ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Updated 9 months ago
- An ecosystem for digital reticular chemistry☆48Updated 10 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆30Updated 10 months ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Updated 2 years ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Updated 2 years 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
- A pymatgen addon for parsing Quantum ESPRESSO files☆23Updated 7 months ago