NPJ計算材料出版高質量的研究論文，將計算方法應用于新材料的設計，并增強我們對現有材料的理解。新的計算技術——以及對當前方法的改進——促進了這些目標的實現——也受到歡迎，補充計算結果的實驗論文也受到歡迎。代表性期刊范圍包括：現有和新興理論和模擬方法在材料整體（有機和無機）研究中的應用和發展。新材料的結構和性能預測，如通過“材料按設計”范式。對材料基本原理、行為和性能有重要的新理解。綜合/補充實驗工作，用于驗證、支持和擴展計算結果。大數據集生成和材料數據挖掘的高吞吐量技術（包括計算和實驗）。

npj Computational Materials publishes high-quality research papers that apply computational approaches for the design of new materials, and for enhancing our understanding of existing ones. New computational techniques – and the refinement of current approaches – that facilitate these aims are also welcome, as are experimental papers that complement computational findings.Representative journal scope includes:application and development of existing and emerging theoretical and simulation approaches for the study of materials in their entirety (organic and inorganic).structure and property prediction of new materials, such as by the ‘materials by design’ paradigm.significant new understanding of materials fundamentals, behavior and properties.integrative/complementary experimental works that serve to validate, support and extend computational findings.high-throughput techniques – both computational and experimental – for large data set generation, and materials data mining.