polymlp-00253 (Na-2024-06-05)

Energy distribution

../../../../_images/distribution2584.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred409.png

Equation of state

../../../../_images/polymlp_eos409.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep409.png

Phonon density of states

../../../../_images/polymlp_phonon_dos409.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-1.08877

-1.08803

icsd-161381-[K(HP)]

-1.08864

-1.08796

icsd-52916-[La]

-1.08854

-1.08791

icsd-182587-[Nickeline-NiAs]

-1.08852

-1.08776

icsd-653381-[U]

-1.08849

-1.0886

icsd-52914-[ccp-Cu]

-1.08848

-1.08793

icsd-104296-[Hg(LT)]

-1.08848

-1.08837

icsd-168172-[I(Immm)]

-1.08843

-1.08798

icsd-652633-[Sm]

-1.08829

-1.08787

icsd-189786-[Si(oS16)]

-1.08822

-1.08878

icsd-108682-[Pr(hP6)]

-1.08805

-1.08794

icsd-57192-[Cs(tP8)]

-1.08789

-1.08822

icsd-639810-[In]

-1.08789

-1.08806

icsd-31692-[Pu(mP16)]

-1.08788

-1.08779

icsd-76156-[bcc-W]

-1.08776

-1.08764

icsd-656457-[Po(hR1)]

-1.08771

-1.08843

icsd-31829-[Graphite(3R)]

-1.08764

-1.08856

icsd-97742-[Sb2Te3]

-1.08757

-1.0885

icsd-648333-[Pa]

-1.0875

-1.08749

icsd-248500-[O2(mS4)]

-1.0875

-1.0875

icsd-194468-[I2]

-1.0874

-1.08813

icsd-105489-[FeB]

-1.08739

-1.08731

icsd-43216-[Sn(tI2)]

-1.08736

-1.08742

icsd-52412-[Sc]

-1.08718

-1.08763

icsd-246446-[Bi(III)]

-1.08713

-1.08729

icsd-157920-[IrV]

-1.08688

-1.08709

icsd-109012-[Li(cI16)]

-1.08594

-1.08606

icsd-30606-[Se(beta)]

-1.08173

-1.08133

icsd-248474-[Pu(oF8)]

-1.08026

-1.08018

icsd-76166-[U(beta)-CrFe]

-1.07773

-1.07805

icsd-187431-[CaHg2]

-1.07765

-1.07758

icsd-56897-[SmNiSb]

-1.07765

-1.07754

icsd-280872-[Ta(tP30)]

-1.07764

-1.07795

icsd-76041-[U(beta)]

-1.07762

-1.07795

icsd-642937-[Mn(cP20)]

-1.07679

-1.0775

icsd-43058-[Mn(alpha)-Mn(cI58)]

-1.07552

-1.07642

icsd-108326-[Cr3Si]

-1.07381

-1.07382

icsd-653797-[Pu(mS34)]

-1.07153

-1.07146

icsd-52501-[Te(mP4)]

-1.06502

-1.06468

icsd-165725-[Co(tP28)]

-1.05623

-1.05563

icsd-609832-[P(black)]

-1.05132

-1.05072

icsd-43539-[Ga(Cmcm)]

-1.05109

-1.05041

icsd-37090-[S6]

-1.03372

-1.03364

icsd-182760-[C(C2/m)]

-1.02657

-1.02686

icsd-165132-[B28]

-1.02646

-1.02596

icsd-109035-[Ca.15Sn.85]

-1.02197

-1.02116

icsd-42679-[Sb(mP4)]

-1.01734

-1.01633

icsd-109018-[Cs(HP)]

-1.01661

-1.01658

icsd-653719-[Bi]

-1.01523

-1.01507

icsd-56503-[GaSb]

-1.01494

-1.01521

icsd-236662-[Sn]

-1.01487

-1.01517

icsd-189460-[MnP]

-1.01287

-1.01169

icsd-162256-[Ga]

-1.00822

-1.00851

icsd-43251-[S8(Fddd)]

-0.9948

-0.99471

icsd-2091-[Se3S5]

-0.98849

-0.98846

icsd-616526-[As]

-0.96917

-0.96851

icsd-43211-[Po(alpha)]

-0.96891

-0.96801

icsd-109027-[Sr(HP)]

-0.96891

-0.96801

icsd-162242-[Ca(III)]

-0.96891

-0.96848

icsd-181082-[C(P1)]

-0.96882

-0.9679

icsd-182732-[BN(P1)]

-0.96878

-0.97003

icsd-653045-[Se(gamma)]

-0.96876

-0.96875

icsd-173517-[Ge(HP)]

-0.93882

-0.93817

icsd-109028-[Bi(I4/mcm)]

-0.93293

-0.93288

icsd-185973-[C3N2]

-0.91103

-0.91369

icsd-26463-[S12]

-0.90458

-0.905

icsd-245956-[Ge]

-0.9008

-0.90097

icsd-28540-[H2]

-0.88872

-0.88898

icsd-31170-[C(P63mc)]

-0.88793

-0.88789

icsd-193439-[Graphite(2H)]

-0.88769

-0.88765

icsd-88820-[Si(HP)]

-0.8699

-0.86964

icsd-62747-[B(hR12)]

-0.84956

-0.85008

icsd-188336-[(Ca8)xCa2]

-0.84144

-0.84157

icsd-88815-[Graphite(oS16)]

-0.84135

-0.84131

icsd-189436-[B(tP50)]

-0.80025

-0.80005

icsd-30101-[Wurtzite-ZnS(2H)]

-0.74964

-0.74958

icsd-167204-[Ge(hP8)]

-0.74857

-0.74864

icsd-41979-[Diamond-C(cF8)]

-0.74762

-0.74778

icsd-181908-[Si(I4/mmm)]

-0.73183

-0.73223

icsd-245950-[Ge(cF136)]

-0.72951

-0.72845

icsd-24892-[N2]

0.43511

0.43502

icsd-15535-[O2(hR2)]

0.43733

0.43812

icsd-236858-[O8]

0.43896

0.43914

icsd-644520-[N2(epsilon)]

0.46128

0.46153

icsd-26482-[N2(cP8)]

0.48683

0.48662

icsd-27249-[CO]

0.48704

0.48683

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

73.7005

4.1927

4.1927

4.1927

90.0

90.0

90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

153.244

6.5711

6.5711

3.549

90.0

90.0

90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

147.73

5.2863

5.2864

5.2864

90.0

90.0

90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

332.4777

3.7416

3.7416

27.4227

90.0

90.0

120.0

Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

147.7454

3.739

3.739

12.203

90.0

90.0

120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

435.0489

7.5773

7.5773

7.5773

90.0

90.0

90.0

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

39.5549

3.4072

3.4072

3.4072

90.0

90.0

90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

147.7301

5.2864

5.2864

5.2864

90.0

90.0

90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

73.7003

4.1927

4.1927

4.1927

90.0

90.0

90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

147.7647

3.7395

6.4771

6.1008

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

8.7

7.5

7.5

0.0

0.0

0.0

7.5

8.7

7.5

0.0

0.0

0.0

7.5

7.5

8.7

0.0

0.0

0.0

0.0

0.0

0.0

6.2

0.0

0.0

0.0

0.0

0.0

0.0

6.2

0.0

0.0

0.0

0.0

0.0

0.0

6.2

Elastic constants [Sn]

1

2

3

4

5

6

20.2

0.0

1.8

0.0

0.0

0.0

0.0

20.2

1.8

0.0

0.0

0.0

1.8

1.8

18.1

0.0

0.0

0.0

0.0

0.0

0.0

0.4

0.0

0.0

0.0

0.0

0.0

0.0

0.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0

Elastic constants [Bi]

1

2

3

4

5

6

9.2

7.2

7.2

0.0

0.0

0.0

7.2

9.2

7.2

0.0

0.0

0.0

7.2

7.2

9.2

0.0

0.0

0.0

0.0

0.0

0.0

5.9

0.0

0.0

0.0

0.0

0.0

0.0

5.9

0.0

0.0

0.0

0.0

0.0

0.0

5.9

Elastic constants [Sm]

1

2

3

4

5

6

13.8

5.4

4.2

0.8

0.0

0.0

5.4

13.8

4.2

0.0

0.0

0.0

4.2

4.2

15.8

0.0

0.0

0.0

0.8

0.0

0.0

2.6

0.0

0.0

0.0

0.0

0.0

0.0

2.6

0.8

0.0

0.0

0.0

0.0

0.8

4.2

Elastic constants [La]

1

2

3

4

5

6

14.3

5.2

3.7

0.0

0.0

0.0

5.2

14.3

3.7

0.0

0.0

0.0

3.7

3.7

16.1

0.0

0.0

0.0

0.0

0.0

0.0

2.7

0.0

0.0

0.0

0.0

0.0

0.0

2.7

0.0

0.0

0.0

0.0

0.0

0.0

4.5

Elastic constants [diamond]

1

2

3

4

5

6

0.2

4.3

4.3

0.0

0.0

0.0

4.3

0.2

4.3

0.0

0.0

0.0

4.3

4.3

0.2

0.0

0.0

0.0

0.0

0.0

0.0

1.7

0.0

0.0

0.0

0.0

0.0

0.0

1.7

0.0

0.0

0.0

0.0

0.0

0.0

1.7

Elastic constants [sc]

1

2

3

4

5

6

21.3

0.0

0.0

0.0

0.0

0.0

0.0

21.3

0.0

0.0

0.0

0.0

0.0

0.0

21.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

Elastic constants [fcc]

1

2

3

4

5

6

9.2

7.2

7.2

0.0

0.0

0.0

7.2

9.2

7.2

0.0

0.0

0.0

7.2

7.2

9.2

0.0

0.0

0.0

0.0

0.0

0.0

5.9

0.0

0.0

0.0

0.0

0.0

0.0

5.9

0.0

0.0

0.0

0.0

0.0

0.0

5.9

Elastic constants [bcc]

1

2

3

4

5

6

8.7

7.5

7.5

0.0

0.0

0.0

7.5

8.7

7.5

0.0

0.0

0.0

7.5

7.5

8.7

0.0

0.0

0.0

0.0

0.0

0.0

6.2

0.0

0.0

0.0

0.0

0.0

0.0

6.2

0.0

0.0

0.0

0.0

0.0

0.0

6.2

Elastic constants [hcp]

1

2

3

4

5

6

14.2

5.5

3.7

0.0

0.0

0.0

5.5

14.2

3.7

0.0

0.0

0.0

3.7

3.7

16.3

0.0

0.0

0.0

0.0

0.0

0.0

2.7

0.0

0.0

0.0

0.0

0.0

0.0

2.7

0.0

0.0

0.0

0.0

0.0

0.0

4.3