sparks-baird / matbench-genmetricsLinks
Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
☆41Updated last year
Alternatives and similar repositories for matbench-genmetrics
Users that are interested in matbench-genmetrics are comparing it to the libraries listed below
Sorting:
- A text-guided diffusion model for crystal structure generation☆72Updated 7 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆55Updated 2 months ago
- A RL framework for Crystal Structure Generation using GRPO☆37Updated last month
- Original implementation of CSPML☆29Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 3 months ago
- ☆24Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- Active Learning for Machine Learning Potentials☆63Updated last month
- train and use graph-based ML models of potential energy surfaces☆118Updated last month
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Updated last year
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆27Updated 9 months ago
- ☆11Updated 2 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆38Updated 2 years ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- Official implementation of DeepDFT model☆86Updated 2 years ago
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- ☆40Updated last month
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆87Updated 3 weeks ago
- Wyckoff Inorganic Crystal Generator Framework☆26Updated 10 months ago
- FTCP code☆36Updated 2 years ago
- ☆26Updated last year
- Source code for generating materials with 20 space groups using PGCGM☆34Updated 3 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 2 weeks ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Updated last month
- Descriptors (isometry invariants) of crystals based on geometry.☆36Updated 2 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆71Updated last month
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆40Updated 2 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆82Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆55Updated last week
- ☆32Updated 3 months ago